(2S,4R)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide

C25H26N4OS3 — CID 42461503

IUPAC(2S,4R)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESCc1ccnc(S[C@@H]2C[C@@H](C(=O)N(C)Cc3cc4ccccc4s3)N(Cc3ccsc3)C2)n1
InChIInChI=1S/C25H26N4OS3/c1-17-7-9-26-25(27-17)33-21-12-22(29(15-21)13-18-8-10-31-16-18)24(30)28(2)14-20-11-19-5-3-4-6-23(19)32-20/h3-11,16,21-22H,12-15H2,1-2H3/t21-,22+/m1/s1
InChIKeyNAVQLZJDCMOKGS-YADHBBJMSA-N
MW494.71 g/mol
LogP5.46
Rot. Bonds7

About (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide

(2S,4R)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 42461503) has the molecular formula C25H26N4OS3 and a molecular weight of 494.71 g/mol. Its IUPAC name is (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID42461503
Molecular FormulaC25H26N4OS3
Molecular Weight494.71 g/mol
Exact Mass494.13
IUPAC Name(2S,4R)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESCc1ccnc(S[C@@H]2C[C@@H](C(=O)N(C)Cc3cc4ccccc4s3)N(Cc3ccsc3)C2)n1
InChIInChI=1S/C25H26N4OS3/c1-17-7-9-26-25(27-17)33-21-12-22(29(15-21)13-18-8-10-31-16-18)24(30)28(2)14-20-11-19-5-3-4-6-23(19)32-20/h3-11,16,21-22H,12-15H2,1-2H3/t21-,22+/m1/s1
InChIKeyNAVQLZJDCMOKGS-YADHBBJMSA-N
XLogP5.46
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.71
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide (CID 42461503) is (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide is Cc1ccnc(S[C@@H]2C[C@@H](C(=O)N(C)Cc3cc4ccccc4s3)N(Cc3ccsc3)C2)n1.
What is the InChIKey of (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is NAVQLZJDCMOKGS-YADHBBJMSA-N. The full InChI is InChI=1S/C25H26N4OS3/c1-17-7-9-26-25(27-17)33-21-12-22(29(15-21)13-18-8-10-31-16-18)24(30)28(2)14-20-11-19-5-3-4-6-23(19)32-20/h3-11,16,21-22H,12-15H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4R)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 494.71 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 42461503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).