(3R)-N-hydroxy-2-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C19H18N4O4S3 — CID 10718890

IUPAC(3R)-N-hydroxy-2-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCSc1nccc(-c2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)s2)n1
InChIInChI=1S/C19H18N4O4S3/c1-28-19-20-9-8-14(21-19)16-6-7-17(29-16)30(26,27)23-11-13-5-3-2-4-12(13)10-15(23)18(24)22-25/h2-9,15,25H,10-11H2,1H3,(H,22,24)/t15-/m1/s1
InChIKeyWYWULSIANADMTA-OAHLLOKOSA-N
MW462.58 g/mol
LogP2.55
Rot. Bonds5

About (3R)-N-hydroxy-2-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-N-hydroxy-2-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 10718890) has the molecular formula C19H18N4O4S3 and a molecular weight of 462.58 g/mol. Its IUPAC name is (3R)-N-hydroxy-2-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-hydroxy-2-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID10718890
Molecular FormulaC19H18N4O4S3
Molecular Weight462.58 g/mol
Exact Mass462.05
IUPAC Name(3R)-N-hydroxy-2-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCSc1nccc(-c2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)s2)n1
InChIInChI=1S/C19H18N4O4S3/c1-28-19-20-9-8-14(21-19)16-6-7-17(29-16)30(26,27)23-11-13-5-3-2-4-12(13)10-15(23)18(24)22-25/h2-9,15,25H,10-11H2,1H3,(H,22,24)/t15-/m1/s1
InChIKeyWYWULSIANADMTA-OAHLLOKOSA-N
XLogP2.55
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-hydroxy-2-[(5-pyridin-2-ylthiophen-2-yl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 44299988
{(R)-2-[5-(2-Methylsulfanyl-pyrimidin-4-yl)-thiophene-2-sulfonyl]-1,2,3,4-tetrahydro-isoquinolin-3-yl}-oxo-acetic acid
CID 44300058
N-hydroxy-2-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 44359663
{2-[5-(2-Methylsulfanyl-pyrimidin-4-yl)-thiophene-2-sulfonyl]-1,2,3,4-tetrahydro-isoquinolin-3-yl}-oxo-acetic acid
CID 44359695
N-hydroxy-2-[(5-pyridin-2-ylthiophen-2-yl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 44359813
5-(2-methylsulfanylpyrimidin-4-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]thiophene-2-sulfonamide
CID 10255243
(2S)-6-amino-N-hydroxy-2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]hexanamide
CID 10310197
[3-Methyl-4-(5-pyrimidin-4-ylthiophen-2-yl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 59007127
1-[2-[[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one
CID 60204394
1-[2-[[4-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 60204407
N-[(3S)-3-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-methyl-5-(2-methylsulfinylpyrimidin-4-yl)thiophene-2-sulfonamide
CID 70090168
6-amino-N-hydroxy-2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]hexanamide
CID 87293418

Frequently Asked Questions

What is the IUPAC name of (3R)-N-hydroxy-2-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-hydroxy-2-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 10718890) is (3R)-N-hydroxy-2-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-hydroxy-2-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-hydroxy-2-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CSc1nccc(-c2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)s2)n1.
What is the InChIKey of (3R)-N-hydroxy-2-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is WYWULSIANADMTA-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H18N4O4S3/c1-28-19-20-9-8-14(21-19)16-6-7-17(29-16)30(26,27)23-11-13-5-3-2-4-12(13)10-15(23)18(24)22-25/h2-9,15,25H,10-11H2,1H3,(H,22,24)/t15-/m1/s1.
What are the key properties of (3R)-N-hydroxy-2-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-N-hydroxy-2-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 462.58 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-hydroxy-2-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 10718890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).