N-(1,3-thiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C17H15N3O3S3 — CID 3782377

IUPACN-(1,3-thiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(Nc1nccs1)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1
InChIInChI=1S/C17H15N3O3S3/c21-16(19-17-18-7-9-25-17)14-10-12-4-1-2-5-13(12)11-20(14)26(22,23)15-6-3-8-24-15/h1-9,14H,10-11H2,(H,18,19,21)
InChIKeyVYWOGWNBYYOYDH-UHFFFAOYSA-N
MW405.53 g/mol
LogP2.96
Rot. Bonds4

About N-(1,3-thiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-(1,3-thiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 3782377) has the molecular formula C17H15N3O3S3 and a molecular weight of 405.53 g/mol. Its IUPAC name is N-(1,3-thiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-thiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID3782377
Molecular FormulaC17H15N3O3S3
Molecular Weight405.53 g/mol
Exact Mass405.03
IUPAC NameN-(1,3-thiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(Nc1nccs1)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1
InChIInChI=1S/C17H15N3O3S3/c21-16(19-17-18-7-9-25-17)14-10-12-4-1-2-5-13(12)11-20(14)26(22,23)15-6-3-8-24-15/h1-9,14H,10-11H2,(H,18,19,21)
InChIKeyVYWOGWNBYYOYDH-UHFFFAOYSA-N
XLogP2.96
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-thiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-(1,3-thiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 3782377) is N-(1,3-thiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(1,3-thiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(1,3-thiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(Nc1nccs1)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1.
What is the InChIKey of N-(1,3-thiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is VYWOGWNBYYOYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S3/c21-16(19-17-18-7-9-25-17)14-10-12-4-1-2-5-13(12)11-20(14)26(22,23)15-6-3-8-24-15/h1-9,14H,10-11H2,(H,18,19,21).
What are the key properties of N-(1,3-thiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-(1,3-thiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 405.53 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-thiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 3782377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).