tert-butyl 2-bromo-3-[[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C25H32BrN3O5S2 — CID 118462166

IUPACtert-butyl 2-bromo-3-[[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NCc2c(Br)sc3c2CCN(C(=O)OC(C)(C)C)C3)sc2c1CCCC2
InChIInChI=1S/C25H32BrN3O5S2/c1-5-33-22(30)19-15-8-6-7-9-17(15)36-21(19)28-23(31)27-12-16-14-10-11-29(13-18(14)35-20(16)26)24(32)34-25(2,3)4/h5-13H2,1-4H3,(H2,27,28,31)
InChIKeyBISGLEZHDUGAHB-UHFFFAOYSA-N
MW598.59 g/mol
LogP6.24
Rot. Bonds5

About tert-butyl 2-bromo-3-[[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

tert-butyl 2-bromo-3-[[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 118462166) has the molecular formula C25H32BrN3O5S2 and a molecular weight of 598.59 g/mol. Its IUPAC name is tert-butyl 2-bromo-3-[[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-bromo-3-[[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID118462166
Molecular FormulaC25H32BrN3O5S2
Molecular Weight598.59 g/mol
Exact Mass597.10
IUPAC Nametert-butyl 2-bromo-3-[[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NCc2c(Br)sc3c2CCN(C(=O)OC(C)(C)C)C3)sc2c1CCCC2
InChIInChI=1S/C25H32BrN3O5S2/c1-5-33-22(30)19-15-8-6-7-9-17(15)36-21(19)28-23(31)27-12-16-14-10-11-29(13-18(14)35-20(16)26)24(32)34-25(2,3)4/h5-13H2,1-4H3,(H2,27,28,31)
InChIKeyBISGLEZHDUGAHB-UHFFFAOYSA-N
XLogP6.24
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.59
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-bromo-3-[[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
6-O-tert-butyl 3-O-ethyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 57384496
methyl 2-[(2-bromo-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126577189
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-bromo-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 126577231
6-O-tert-butyl 3-O-ethyl 2-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 53275029
6-O-tert-butyl 3-O-ethyl 2-(2-chloropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 71300036
tert-butyl 2-[[6-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 126577268
6-O-tert-butyl 3-O-ethyl 2-(1H-pyrazole-5-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 76852265
6-O-tert-butyl 3-O-ethyl 2-[(2,6-dichloropyridine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 155808365
6-O-tert-butyl 3-O-methyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 71007517
1-(3-acetyl-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]urea;1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea;1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(2-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]urea;tert-butyl 3-[[(3-acetyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoylamino]methyl]-2-pyrrolidin-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 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;ethyl 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 157228064

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-3-[[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-bromo-3-[[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 118462166) is tert-butyl 2-bromo-3-[[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-bromo-3-[[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-bromo-3-[[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)c1c(NC(=O)NCc2c(Br)sc3c2CCN(C(=O)OC(C)(C)C)C3)sc2c1CCCC2.
What is the InChIKey of tert-butyl 2-bromo-3-[[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is BISGLEZHDUGAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrN3O5S2/c1-5-33-22(30)19-15-8-6-7-9-17(15)36-21(19)28-23(31)27-12-16-14-10-11-29(13-18(14)35-20(16)26)24(32)34-25(2,3)4/h5-13H2,1-4H3,(H2,27,28,31).
What are the key properties of tert-butyl 2-bromo-3-[[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
tert-butyl 2-bromo-3-[[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 598.59 g/mol, XLogP of 6.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-3-[[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 118462166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).