3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide

C23H28N4O3S — CID 146284062

IUPAC3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide
SMILESCCCCNC(=O)c1c(NC(=O)C2CC2)sc2c1CC(C(=O)Nc1ccncc1)CC2
InChIInChI=1S/C23H28N4O3S/c1-2-3-10-25-22(30)19-17-13-15(21(29)26-16-8-11-24-12-9-16)6-7-18(17)31-23(19)27-20(28)14-4-5-14/h8-9,11-12,14-15H,2-7,10,13H2,1H3,(H,25,30)(H,27,28)(H,24,26,29)
InChIKeyDGHCJEMWQZAHIN-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.77
Rot. Bonds8

About 3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide

3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide (PubChem CID 146284062) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide
PubChem CID146284062
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide
SMILESCCCCNC(=O)c1c(NC(=O)C2CC2)sc2c1CC(C(=O)Nc1ccncc1)CC2
InChIInChI=1S/C23H28N4O3S/c1-2-3-10-25-22(30)19-17-13-15(21(29)26-16-8-11-24-12-9-16)6-7-18(17)31-23(19)27-20(28)14-4-5-14/h8-9,11-12,14-15H,2-7,10,13H2,1H3,(H,25,30)(H,27,28)(H,24,26,29)
InChIKeyDGHCJEMWQZAHIN-UHFFFAOYSA-N
XLogP3.77
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-[3-(5-oxopyrrolidin-3-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide
CID 146284145
N-butyl-2-(cyclopropanecarbonylamino)-5-(1-oxo-1,4-thiazinane-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284565
N-butyl-2-(cyclopropanecarbonylamino)-5-(ethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284144
5-amino-2-(cyclopropanecarbonylamino)-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 153377127
2-(cyclopropanecarbonylamino)-3-N-(cyclopropylmethyl)-5-N-(1H-indazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide
CID 146278801
2-(butanoylamino)-3-N-butyl-5-N-[2-(4-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide
CID 146284097
N-butyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 68904040
2-(butanoylamino)-N-butyl-5-morpholin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284159
2-N-[3-(pentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]cyclohexane-1,2-dicarboxamide
CID 167066271
methyl N'-[2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]carbamimidothioate
CID 146278892
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-(2-methylpropylamino)-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen
CID 167598765
4-acetyl-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 170566312

Frequently Asked Questions

What is the IUPAC name of 3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide?
The IUPAC name of 3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide (CID 146284062) is 3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide.
What is the SMILES notation for 3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide?
The canonical SMILES for 3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide is CCCCNC(=O)c1c(NC(=O)C2CC2)sc2c1CC(C(=O)Nc1ccncc1)CC2.
What is the InChIKey of 3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide?
The InChIKey is DGHCJEMWQZAHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-2-3-10-25-22(30)19-17-13-15(21(29)26-16-8-11-24-12-9-16)6-7-18(17)31-23(19)27-20(28)14-4-5-14/h8-9,11-12,14-15H,2-7,10,13H2,1H3,(H,25,30)(H,27,28)(H,24,26,29).
What are the key properties of 3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide?
3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide has a molecular weight of 440.57 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-butyl-2-(cyclopropanecarbonylamino)-5-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide is sourced from PubChem (CID 146284062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).