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

C20H24BrN3O3S2 — CID 126577189

IUPACmethyl 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
SMILESCOC(=O)c1c(NC(=O)NCc2c(Br)sc3c2CCN(C)C3)sc2c1CCCC2
InChIInChI=1S/C20H24BrN3O3S2/c1-24-8-7-11-13(17(21)28-15(11)10-24)9-22-20(26)23-18-16(19(25)27-2)12-5-3-4-6-14(12)29-18/h3-10H2,1-2H3,(H2,22,23,26)
InChIKeyYDKUBKIXZYUYJC-UHFFFAOYSA-N
MW498.47 g/mol
LogP4.55
Rot. Bonds4

About 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

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 (PubChem CID 126577189) has the molecular formula C20H24BrN3O3S2 and a molecular weight of 498.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID126577189
Molecular FormulaC20H24BrN3O3S2
Molecular Weight498.47 g/mol
Exact Mass497.04
IUPAC Namemethyl 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
SMILESCOC(=O)c1c(NC(=O)NCc2c(Br)sc3c2CCN(C)C3)sc2c1CCCC2
InChIInChI=1S/C20H24BrN3O3S2/c1-24-8-7-11-13(17(21)28-15(11)10-24)9-22-20(26)23-18-16(19(25)27-2)12-5-3-4-6-14(12)29-18/h3-10H2,1-2H3,(H2,22,23,26)
InChIKeyYDKUBKIXZYUYJC-UHFFFAOYSA-N
XLogP4.55
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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
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
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
tert-butyl 2-[[6-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 126577265
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
propan-2-yl 2-[(2-bromo-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126577158
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
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-[[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-(2-chloroethylcarbamoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 46202160
ethyl 6-methyl-2-(methylcarbamoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 134113577
1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[2-(2,5-dioxopyrrolidin-1-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]urea
CID 126577099

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1c(NC(=O)NCc2c(Br)sc3c2CCN(C)C3)sc2c1CCCC2.
What is the InChIKey of 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?
The InChIKey is YDKUBKIXZYUYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O3S2/c1-24-8-7-11-13(17(21)28-15(11)10-24)9-22-20(26)23-18-16(19(25)27-2)12-5-3-4-6-14(12)29-18/h3-10H2,1-2H3,(H2,22,23,26).
What are the key properties of 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?
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 has a molecular weight of 498.47 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126577189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).