(2S)-2-methyl-1-[[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]sulfonylmethyl]-3-phenylcyclopropane-1-carboxylic acid

C27H29NO5S2 — CID 69247245

IUPAC(2S)-2-methyl-1-[[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]sulfonylmethyl]-3-phenylcyclopropane-1-carboxylic acid
SMILESC[C@H]1C(c2ccccc2)C1(CS(=O)(=O)c1ccc(-c2cccc(CN3CCOCC3)c2)s1)C(=O)O
InChIInChI=1S/C27H29NO5S2/c1-19-25(21-7-3-2-4-8-21)27(19,26(29)30)18-35(31,32)24-11-10-23(34-24)22-9-5-6-20(16-22)17-28-12-14-33-15-13-28/h2-11,16,19,25H,12-15,17-18H2,1H3,(H,29,30)/t19-,25?,27?/m0/s1
InChIKeyZEQHBAICLPKIJQ-ZKOIANSBSA-N
MW511.67 g/mol
LogP4.53
Rot. Bonds8

About (2S)-2-methyl-1-[[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]sulfonylmethyl]-3-phenylcyclopropane-1-carboxylic acid

(2S)-2-methyl-1-[[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]sulfonylmethyl]-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 69247245) has the molecular formula C27H29NO5S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is (2S)-2-methyl-1-[[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]sulfonylmethyl]-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-methyl-1-[[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]sulfonylmethyl]-3-phenylcyclopropane-1-carboxylic acid
PubChem CID69247245
Molecular FormulaC27H29NO5S2
Molecular Weight511.67 g/mol
Exact Mass511.15
IUPAC Name(2S)-2-methyl-1-[[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]sulfonylmethyl]-3-phenylcyclopropane-1-carboxylic acid
SMILESC[C@H]1C(c2ccccc2)C1(CS(=O)(=O)c1ccc(-c2cccc(CN3CCOCC3)c2)s1)C(=O)O
InChIInChI=1S/C27H29NO5S2/c1-19-25(21-7-3-2-4-8-21)27(19,26(29)30)18-35(31,32)24-11-10-23(34-24)22-9-5-6-20(16-22)17-28-12-14-33-15-13-28/h2-11,16,19,25H,12-15,17-18H2,1H3,(H,29,30)/t19-,25?,27?/m0/s1
InChIKeyZEQHBAICLPKIJQ-ZKOIANSBSA-N
XLogP4.53
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-methyl-1-[[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]sulfonylmethyl]-3-phenylcyclopropane-1-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]ethanone
CID 171924705
2-[3-(morpholin-4-ylmethyl)phenyl]benzoic acid
CID 39226434
cis-(1R,2S)-N-[3-(morpholin-4-ylmethyl)phenyl]-2-phenylcyclopropane-1-carboxamide
CID 51699063
5-[3-(morpholin-4-ylmethyl)phenyl]furan-2-carboxylic acid
CID 56716837
3-[3-(morpholin-4-ylmethyl)phenyl]phenol
CID 39755731
3-[3-(morpholin-4-ylmethyl)phenyl]-1H-indazole-4-carboxylic acid
CID 39219778
5-methyl-N-[3-(morpholin-4-ylmethyl)phenyl]thiophene-2-sulfonamide
CID 46968756
3-[3-(morpholin-4-ylmethyl)phenyl]-1H-indazole-5-carboxylic acid
CID 39219781
bis[3-(morpholin-4-ylmethyl)phenyl]methanone
CID 152548032
N-[(4-methylphenyl)methyl]-3-(5-morpholin-4-ylsulfonylthiophen-2-yl)benzamide
CID 53101598
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone
CID 120746621
4-[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]sulfonylmorpholine
CID 8902409

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1-[[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]sulfonylmethyl]-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of (2S)-2-methyl-1-[[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]sulfonylmethyl]-3-phenylcyclopropane-1-carboxylic acid (CID 69247245) is (2S)-2-methyl-1-[[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]sulfonylmethyl]-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (2S)-2-methyl-1-[[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]sulfonylmethyl]-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for (2S)-2-methyl-1-[[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]sulfonylmethyl]-3-phenylcyclopropane-1-carboxylic acid is C[C@H]1C(c2ccccc2)C1(CS(=O)(=O)c1ccc(-c2cccc(CN3CCOCC3)c2)s1)C(=O)O.
What is the InChIKey of (2S)-2-methyl-1-[[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]sulfonylmethyl]-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is ZEQHBAICLPKIJQ-ZKOIANSBSA-N. The full InChI is InChI=1S/C27H29NO5S2/c1-19-25(21-7-3-2-4-8-21)27(19,26(29)30)18-35(31,32)24-11-10-23(34-24)22-9-5-6-20(16-22)17-28-12-14-33-15-13-28/h2-11,16,19,25H,12-15,17-18H2,1H3,(H,29,30)/t19-,25?,27?/m0/s1.
What are the key properties of (2S)-2-methyl-1-[[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]sulfonylmethyl]-3-phenylcyclopropane-1-carboxylic acid?
(2S)-2-methyl-1-[[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]sulfonylmethyl]-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 511.67 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-[[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]sulfonylmethyl]-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 69247245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).