(2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzothiophen-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide

C33H34N4O7S2 — CID 23815331

IUPAC(2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzothiophen-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3csc4ccccc34)C=C(C(=O)NCc3nc4ccccc4[nH]3)O2)cc1
InChIInChI=1S/C33H34N4O7S2/c1-42-23-10-12-24(13-11-23)46(40,41)37(14-16-38)15-17-43-32-19-22(26-21-45-30-9-5-2-6-25(26)30)18-29(44-32)33(39)34-20-31-35-27-7-3-4-8-28(27)36-31/h2-13,18,21-22,32,38H,14-17,19-20H2,1H3,(H,34,39)(H,35,36)/t22-,32+/m1/s1
InChIKeyNKRACIHNLXRENN-KCEHZKJRSA-N
MW662.79 g/mol
LogP4.52
Rot. Bonds13

About (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzothiophen-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzothiophen-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23815331) has the molecular formula C33H34N4O7S2 and a molecular weight of 662.79 g/mol. Its IUPAC name is (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzothiophen-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzothiophen-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23815331
Molecular FormulaC33H34N4O7S2
Molecular Weight662.79 g/mol
Exact Mass662.19
IUPAC Name(2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzothiophen-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3csc4ccccc34)C=C(C(=O)NCc3nc4ccccc4[nH]3)O2)cc1
InChIInChI=1S/C33H34N4O7S2/c1-42-23-10-12-24(13-11-23)46(40,41)37(14-16-38)15-17-43-32-19-22(26-21-45-30-9-5-2-6-25(26)30)18-29(44-32)33(39)34-20-31-35-27-7-3-4-8-28(27)36-31/h2-13,18,21-22,32,38H,14-17,19-20H2,1H3,(H,34,39)(H,35,36)/t22-,32+/m1/s1
InChIKeyNKRACIHNLXRENN-KCEHZKJRSA-N
XLogP4.52
TPSA143.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.79
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzothiophen-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzothiophen-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzothiophen-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide (CID 23815331) is (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzothiophen-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzothiophen-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzothiophen-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide is COc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3csc4ccccc34)C=C(C(=O)NCc3nc4ccccc4[nH]3)O2)cc1.
What is the InChIKey of (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzothiophen-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is NKRACIHNLXRENN-KCEHZKJRSA-N. The full InChI is InChI=1S/C33H34N4O7S2/c1-42-23-10-12-24(13-11-23)46(40,41)37(14-16-38)15-17-43-32-19-22(26-21-45-30-9-5-2-6-25(26)30)18-29(44-32)33(39)34-20-31-35-27-7-3-4-8-28(27)36-31/h2-13,18,21-22,32,38H,14-17,19-20H2,1H3,(H,34,39)(H,35,36)/t22-,32+/m1/s1.
What are the key properties of (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzothiophen-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzothiophen-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 662.79 g/mol, XLogP of 4.52, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1-benzothiophen-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23815331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).