tert-butyl 2-[2-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C30H40N4O3S2 — CID 126577200

IUPACtert-butyl 2-[2-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCN1CCc2c(sc(-n3cccc3)c2C(C)(C)NC(=O)Nc2sc3c(c2C(=O)OC(C)(C)C)CCCC3)C1
InChIInChI=1S/C30H40N4O3S2/c1-7-33-17-14-20-22(18-33)39-26(34-15-10-11-16-34)24(20)30(5,6)32-28(36)31-25-23(27(35)37-29(2,3)4)19-12-8-9-13-21(19)38-25/h10-11,15-16H,7-9,12-14,17-18H2,1-6H3,(H2,31,32,36)
InChIKeyNYPOTRRLWRYWDL-UHFFFAOYSA-N
MW568.81 g/mol
LogP6.87
Rot. Bonds6

About tert-butyl 2-[2-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

tert-butyl 2-[2-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 126577200) has the molecular formula C30H40N4O3S2 and a molecular weight of 568.81 g/mol. Its IUPAC name is tert-butyl 2-[2-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID126577200
Molecular FormulaC30H40N4O3S2
Molecular Weight568.81 g/mol
Exact Mass568.25
IUPAC Nametert-butyl 2-[2-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCN1CCc2c(sc(-n3cccc3)c2C(C)(C)NC(=O)Nc2sc3c(c2C(=O)OC(C)(C)C)CCCC3)C1
InChIInChI=1S/C30H40N4O3S2/c1-7-33-17-14-20-22(18-33)39-26(34-15-10-11-16-34)24(20)30(5,6)32-28(36)31-25-23(27(35)37-29(2,3)4)19-12-8-9-13-21(19)38-25/h10-11,15-16H,7-9,12-14,17-18H2,1-6H3,(H2,31,32,36)
InChIKeyNYPOTRRLWRYWDL-UHFFFAOYSA-N
XLogP6.87
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.81
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[2-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[(6-prop-2-enyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126577302
tert-butyl N-[4-[[2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]butyl]carbamate
CID 126577133
tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate;cyclopentyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;cyclopentyl 2-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;cyclopentyl 2-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 159473399
tert-butyl N-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)carbamate
CID 118462132
ethyl 6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 118462286
tert-butyl 2-[[6-(2-hydroxyethyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126577324
ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 118462177
ethyl 2-[(6-ethyl-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126577144
tert-butyl 2-[[2-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;tert-butyl 2-[[6-(2-methoxyethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;tert-butyl 2-[(6-propyl-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;4-[3-[[[3-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoylamino]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzoic acid
CID 160919265
tert-butyl 2-(ethoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 10496292
ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126577170
ethyl 2-[(2-bromo-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 123445373

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of tert-butyl 2-[2-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 126577200) is tert-butyl 2-[2-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCN1CCc2c(sc(-n3cccc3)c2C(C)(C)NC(=O)Nc2sc3c(c2C(=O)OC(C)(C)C)CCCC3)C1.
What is the InChIKey of tert-butyl 2-[2-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is NYPOTRRLWRYWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O3S2/c1-7-33-17-14-20-22(18-33)39-26(34-15-10-11-16-34)24(20)30(5,6)32-28(36)31-25-23(27(35)37-29(2,3)4)19-12-8-9-13-21(19)38-25/h10-11,15-16H,7-9,12-14,17-18H2,1-6H3,(H2,31,32,36).
What are the key properties of tert-butyl 2-[2-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
tert-butyl 2-[2-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 568.81 g/mol, XLogP of 6.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 126577200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).