(3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C14H14N2O3S2 — CID 712804

IUPAC(3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1
InChIInChI=1S/C14H14N2O3S2/c15-14(17)12-8-10-4-1-2-5-11(10)9-16(12)21(18,19)13-6-3-7-20-13/h1-7,12H,8-9H2,(H2,15,17)/t12-/m1/s1
InChIKeyYACPEJUKMDHIEF-GFCCVEGCSA-N
MW322.41 g/mol
LogP1.35
Rot. Bonds3

About (3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 712804) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID712804
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Name(3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1
InChIInChI=1S/C14H14N2O3S2/c15-14(17)12-8-10-4-1-2-5-11(10)9-16(12)21(18,19)13-6-3-7-20-13/h1-7,12H,8-9H2,(H2,15,17)/t12-/m1/s1
InChIKeyYACPEJUKMDHIEF-GFCCVEGCSA-N
XLogP1.35
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 712804) is (3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1.
What is the InChIKey of (3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is YACPEJUKMDHIEF-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c15-14(17)12-8-10-4-1-2-5-11(10)9-16(12)21(18,19)13-6-3-7-20-13/h1-7,12H,8-9H2,(H2,15,17)/t12-/m1/s1.
What are the key properties of (3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 322.41 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 712804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).