1-amino-N-(4-methoxyphenyl)-5-thiophen-2-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide

C23H21N3O2S2 — CID 23475195

IUPAC1-amino-N-(4-methoxyphenyl)-5-thiophen-2-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide
SMILESCOc1ccc(NC(=O)c2sc3nc(-c4cccs4)c4c(c3c2N)CCCC4)cc1
InChIInChI=1S/C23H21N3O2S2/c1-28-14-10-8-13(9-11-14)25-22(27)21-19(24)18-15-5-2-3-6-16(15)20(26-23(18)30-21)17-7-4-12-29-17/h4,7-12H,2-3,5-6,24H2,1H3,(H,25,27)
InChIKeySOHVIOVYCHHEPC-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.75
Rot. Bonds4

About 1-amino-N-(4-methoxyphenyl)-5-thiophen-2-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide

1-amino-N-(4-methoxyphenyl)-5-thiophen-2-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide (PubChem CID 23475195) has the molecular formula C23H21N3O2S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-amino-N-(4-methoxyphenyl)-5-thiophen-2-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide.

Molecular Properties

Compound Name1-amino-N-(4-methoxyphenyl)-5-thiophen-2-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide
PubChem CID23475195
Molecular FormulaC23H21N3O2S2
Molecular Weight435.57 g/mol
Exact Mass435.11
IUPAC Name1-amino-N-(4-methoxyphenyl)-5-thiophen-2-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide
SMILESCOc1ccc(NC(=O)c2sc3nc(-c4cccs4)c4c(c3c2N)CCCC4)cc1
InChIInChI=1S/C23H21N3O2S2/c1-28-14-10-8-13(9-11-14)25-22(27)21-19(24)18-15-5-2-3-6-16(15)20(26-23(18)30-21)17-7-4-12-29-17/h4,7-12H,2-3,5-6,24H2,1H3,(H,25,27)
InChIKeySOHVIOVYCHHEPC-UHFFFAOYSA-N
XLogP5.75
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1-amino-5-thiophen-2-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl)-morpholin-4-ylmethanone
CID 16644543
3-amino-N-(3,5-dichlorophenyl)-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 4182690
4-[[3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoic acid
CID 54579808
3-amino-N-(4-methylphenyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1040522
3-amino-N-(2-methylphenyl)-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 3373769
3-amino-4-(2,5-dimethoxyphenyl)-N-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 139210820
3-amino-N-(4-chlorophenyl)-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 5209201
3-amino-4,6-dimethyl-N-(4-propan-2-yloxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1187975
ethyl 1-amino-5-phenyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
CID 981016
propan-2-yl 1-amino-5-(thiophen-2-ylmethyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
CID 23475241
3-amino-5-benzoyl-N-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 155812590
N-(4-acetylphenyl)-3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 3165281

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-(4-methoxyphenyl)-5-thiophen-2-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide?
The IUPAC name of 1-amino-N-(4-methoxyphenyl)-5-thiophen-2-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide (CID 23475195) is 1-amino-N-(4-methoxyphenyl)-5-thiophen-2-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide.
What is the SMILES notation for 1-amino-N-(4-methoxyphenyl)-5-thiophen-2-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide?
The canonical SMILES for 1-amino-N-(4-methoxyphenyl)-5-thiophen-2-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide is COc1ccc(NC(=O)c2sc3nc(-c4cccs4)c4c(c3c2N)CCCC4)cc1.
What is the InChIKey of 1-amino-N-(4-methoxyphenyl)-5-thiophen-2-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide?
The InChIKey is SOHVIOVYCHHEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S2/c1-28-14-10-8-13(9-11-14)25-22(27)21-19(24)18-15-5-2-3-6-16(15)20(26-23(18)30-21)17-7-4-12-29-17/h4,7-12H,2-3,5-6,24H2,1H3,(H,25,27).
What are the key properties of 1-amino-N-(4-methoxyphenyl)-5-thiophen-2-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide?
1-amino-N-(4-methoxyphenyl)-5-thiophen-2-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-(4-methoxyphenyl)-5-thiophen-2-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide is sourced from PubChem (CID 23475195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).