5-(2-methylsulfanylpyrimidin-4-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]thiophene-2-sulfonamide

C20H25N5O4S3 — CID 10255243

IUPAC5-(2-methylsulfanylpyrimidin-4-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]thiophene-2-sulfonamide
SMILESCSc1nccc(-c2ccc(S(=O)(=O)N[C@H]3CCCN(CC(=O)N4CCCC4)C3=O)s2)n1
InChIInChI=1S/C20H25N5O4S3/c1-30-20-21-9-8-14(22-20)16-6-7-18(31-16)32(28,29)23-15-5-4-12-25(19(15)27)13-17(26)24-10-2-3-11-24/h6-9,15,23H,2-5,10-13H2,1H3/t15-/m0/s1
InChIKeyRNMFPGYTWBCGKN-HNNXBMFYSA-N
MW495.65 g/mol
LogP1.82
Rot. Bonds7

About 5-(2-methylsulfanylpyrimidin-4-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]thiophene-2-sulfonamide

5-(2-methylsulfanylpyrimidin-4-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]thiophene-2-sulfonamide (PubChem CID 10255243) has the molecular formula C20H25N5O4S3 and a molecular weight of 495.65 g/mol. Its IUPAC name is 5-(2-methylsulfanylpyrimidin-4-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-(2-methylsulfanylpyrimidin-4-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]thiophene-2-sulfonamide
PubChem CID10255243
Molecular FormulaC20H25N5O4S3
Molecular Weight495.65 g/mol
Exact Mass495.11
IUPAC Name5-(2-methylsulfanylpyrimidin-4-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]thiophene-2-sulfonamide
SMILESCSc1nccc(-c2ccc(S(=O)(=O)N[C@H]3CCCN(CC(=O)N4CCCC4)C3=O)s2)n1
InChIInChI=1S/C20H25N5O4S3/c1-30-20-21-9-8-14(22-20)16-6-7-18(31-16)32(28,29)23-15-5-4-12-25(19(15)27)13-17(26)24-10-2-3-11-24/h6-9,15,23H,2-5,10-13H2,1H3/t15-/m0/s1
InChIKeyRNMFPGYTWBCGKN-HNNXBMFYSA-N
XLogP1.82
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylsulfanylpyrimidin-4-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-(2-methylsulfanylpyrimidin-4-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]thiophene-2-sulfonamide (CID 10255243) is 5-(2-methylsulfanylpyrimidin-4-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-(2-methylsulfanylpyrimidin-4-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-(2-methylsulfanylpyrimidin-4-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]thiophene-2-sulfonamide is CSc1nccc(-c2ccc(S(=O)(=O)N[C@H]3CCCN(CC(=O)N4CCCC4)C3=O)s2)n1.
What is the InChIKey of 5-(2-methylsulfanylpyrimidin-4-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]thiophene-2-sulfonamide?
The InChIKey is RNMFPGYTWBCGKN-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25N5O4S3/c1-30-20-21-9-8-14(22-20)16-6-7-18(31-16)32(28,29)23-15-5-4-12-25(19(15)27)13-17(26)24-10-2-3-11-24/h6-9,15,23H,2-5,10-13H2,1H3/t15-/m0/s1.
What are the key properties of 5-(2-methylsulfanylpyrimidin-4-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]thiophene-2-sulfonamide?
5-(2-methylsulfanylpyrimidin-4-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]thiophene-2-sulfonamide has a molecular weight of 495.65 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfanylpyrimidin-4-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 10255243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).