5-chloro-N-[1-[[4-[1-[(dimethylamino)methyl]cyclopropyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]thiophene-2-carboxamide

C27H28ClN3O2S — CID 91508346

IUPAC5-chloro-N-[1-[[4-[1-[(dimethylamino)methyl]cyclopropyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]thiophene-2-carboxamide
SMILESCN(C)CC1(c2ccc(C(=O)NC3c4ccccc4CC3NC(=O)c3ccc(Cl)s3)cc2)CC1
InChIInChI=1S/C27H28ClN3O2S/c1-31(2)16-27(13-14-27)19-9-7-17(8-10-19)25(32)30-24-20-6-4-3-5-18(20)15-21(24)29-26(33)22-11-12-23(28)34-22/h3-12,21,24H,13-16H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyAGMXNWORRVEYDH-UHFFFAOYSA-N
MW494.06 g/mol
LogP4.82
Rot. Bonds7

About 5-chloro-N-[1-[[4-[1-[(dimethylamino)methyl]cyclopropyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]thiophene-2-carboxamide

5-chloro-N-[1-[[4-[1-[(dimethylamino)methyl]cyclopropyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]thiophene-2-carboxamide (PubChem CID 91508346) has the molecular formula C27H28ClN3O2S and a molecular weight of 494.06 g/mol. Its IUPAC name is 5-chloro-N-[1-[[4-[1-[(dimethylamino)methyl]cyclopropyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1-[[4-[1-[(dimethylamino)methyl]cyclopropyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]thiophene-2-carboxamide
PubChem CID91508346
Molecular FormulaC27H28ClN3O2S
Molecular Weight494.06 g/mol
Exact Mass493.16
IUPAC Name5-chloro-N-[1-[[4-[1-[(dimethylamino)methyl]cyclopropyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]thiophene-2-carboxamide
SMILESCN(C)CC1(c2ccc(C(=O)NC3c4ccccc4CC3NC(=O)c3ccc(Cl)s3)cc2)CC1
InChIInChI=1S/C27H28ClN3O2S/c1-31(2)16-27(13-14-27)19-9-7-17(8-10-19)25(32)30-24-20-6-4-3-5-18(20)15-21(24)29-26(33)22-11-12-23(28)34-22/h3-12,21,24H,13-16H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyAGMXNWORRVEYDH-UHFFFAOYSA-N
XLogP4.82
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.06
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-[2-[[4-[1-[2-(dimethylamino)ethyl]cyclopropyl]benzoyl]amino]-4-(dimethylcarbamoyl)cyclopentyl]thiophene-2-carboxamide
CID 91140762
N-[(7R,7aR)-2-[4-[1-[(dimethylamino)methyl]cyclobutyl]phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
CID 91105647
5-chloro-N-[2-[4-[1-[(dimethylamino)methyl]cyclopropyl]anilino]-2-oxo-1-phenylethyl]thiophene-2-carboxamide
CID 11190555
5-chloro-N-[6-chloro-2-[2-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]ethyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide
CID 91267225
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methylbenzamide
CID 103625677
N-[(1R,2R)-2-[[1-(4-bromophenyl)cyclobutanecarbonyl]amino]-2,3-dihydro-1H-inden-1-yl]-5-methylsulfanylthiophene-2-carboxamide
CID 166377832
4-chloro-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methylbenzamide
CID 115694749
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-5-ethylthiophene-2-carboxamide
CID 114312817
N-[(3R)-1-acetyl-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]pyrrolidin-3-yl]-5-chlorothiophene-2-carboxamide
CID 58845319
N-(2-amino-2-oxoethyl)-4-[1-[(dimethylamino)methyl]cyclopropyl]benzamide
CID 69490721
N-(2-chloro-2,3-dihydro-1H-inden-1-yl)-4-fluorobenzamide
CID 114302198
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-1,3-thiazole-5-carboxamide
CID 103860624

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-[[4-[1-[(dimethylamino)methyl]cyclopropyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[1-[[4-[1-[(dimethylamino)methyl]cyclopropyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]thiophene-2-carboxamide (CID 91508346) is 5-chloro-N-[1-[[4-[1-[(dimethylamino)methyl]cyclopropyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[1-[[4-[1-[(dimethylamino)methyl]cyclopropyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[1-[[4-[1-[(dimethylamino)methyl]cyclopropyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]thiophene-2-carboxamide is CN(C)CC1(c2ccc(C(=O)NC3c4ccccc4CC3NC(=O)c3ccc(Cl)s3)cc2)CC1.
What is the InChIKey of 5-chloro-N-[1-[[4-[1-[(dimethylamino)methyl]cyclopropyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]thiophene-2-carboxamide?
The InChIKey is AGMXNWORRVEYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O2S/c1-31(2)16-27(13-14-27)19-9-7-17(8-10-19)25(32)30-24-20-6-4-3-5-18(20)15-21(24)29-26(33)22-11-12-23(28)34-22/h3-12,21,24H,13-16H2,1-2H3,(H,29,33)(H,30,32).
What are the key properties of 5-chloro-N-[1-[[4-[1-[(dimethylamino)methyl]cyclopropyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]thiophene-2-carboxamide?
5-chloro-N-[1-[[4-[1-[(dimethylamino)methyl]cyclopropyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]thiophene-2-carboxamide has a molecular weight of 494.06 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-[[4-[1-[(dimethylamino)methyl]cyclopropyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 91508346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).