5-chloro-N-[3,4-dihydroxy-1-[2-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)acetyl]cyclopentyl]thiophene-2-carboxamide

C23H27ClN2O4S — CID 159886130

IUPAC5-chloro-N-[3,4-dihydroxy-1-[2-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)acetyl]cyclopentyl]thiophene-2-carboxamide
SMILESCN1CCc2ccc(CC(=O)C3(NC(=O)c4ccc(Cl)s4)CC(O)C(O)C3)cc2CC1
InChIInChI=1S/C23H27ClN2O4S/c1-26-8-6-15-3-2-14(10-16(15)7-9-26)11-20(29)23(12-17(27)18(28)13-23)25-22(30)19-4-5-21(24)31-19/h2-5,10,17-18,27-28H,6-9,11-13H2,1H3,(H,25,30)
InChIKeyMPPXVHCKPHKNHP-UHFFFAOYSA-N
MW463.00 g/mol
LogP2.23
Rot. Bonds5

About 5-chloro-N-[3,4-dihydroxy-1-[2-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)acetyl]cyclopentyl]thiophene-2-carboxamide

5-chloro-N-[3,4-dihydroxy-1-[2-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)acetyl]cyclopentyl]thiophene-2-carboxamide (PubChem CID 159886130) has the molecular formula C23H27ClN2O4S and a molecular weight of 463.00 g/mol. Its IUPAC name is 5-chloro-N-[3,4-dihydroxy-1-[2-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)acetyl]cyclopentyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[3,4-dihydroxy-1-[2-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)acetyl]cyclopentyl]thiophene-2-carboxamide
PubChem CID159886130
Molecular FormulaC23H27ClN2O4S
Molecular Weight463.00 g/mol
Exact Mass462.14
IUPAC Name5-chloro-N-[3,4-dihydroxy-1-[2-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)acetyl]cyclopentyl]thiophene-2-carboxamide
SMILESCN1CCc2ccc(CC(=O)C3(NC(=O)c4ccc(Cl)s4)CC(O)C(O)C3)cc2CC1
InChIInChI=1S/C23H27ClN2O4S/c1-26-8-6-15-3-2-14(10-16(15)7-9-26)11-20(29)23(12-17(27)18(28)13-23)25-22(30)19-4-5-21(24)31-19/h2-5,10,17-18,27-28H,6-9,11-13H2,1H3,(H,25,30)
InChIKeyMPPXVHCKPHKNHP-UHFFFAOYSA-N
XLogP2.23
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-[3,4-dimethoxy-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)carbamoyl]cyclopentyl]thiophene-2-carboxamide
CID 15951233
5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide
CID 158525759
5-chloro-N-[4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-oxo-1-propan-2-yloxybutan-2-yl]thiophene-2-carboxamide
CID 148988186
(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[(5S)-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxolane-3-carboxamide
CID 59621135
5-chloro-N-[3-(4-hydroxyphenyl)-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 70320860
(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-(3-methylspiro[2,5-dihydro-1H-3-benzazepine-4,1'-cyclopropane]-8-yl)oxolane-3-carboxamide
CID 59621204
5-chloro-N-[4-methoxy-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxobutan-2-yl]thiophene-2-carboxamide;ethane
CID 143713791
1-[(5-chlorothiophene-2-carbonyl)amino]cyclopropane-1-carboxylic acid
CID 65450610
N-[(3R,5S)-5-(aminomethyl)-1-(6-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carbonyl)pyrrolidin-3-yl]-5-chlorothiophene-2-carboxamide;methanethiol
CID 145481294
5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 59285244
5-chloro-N-[(3R,5S)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 25020171
1-[(5-chlorothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 43239137

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3,4-dihydroxy-1-[2-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)acetyl]cyclopentyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[3,4-dihydroxy-1-[2-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)acetyl]cyclopentyl]thiophene-2-carboxamide (CID 159886130) is 5-chloro-N-[3,4-dihydroxy-1-[2-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)acetyl]cyclopentyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[3,4-dihydroxy-1-[2-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)acetyl]cyclopentyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[3,4-dihydroxy-1-[2-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)acetyl]cyclopentyl]thiophene-2-carboxamide is CN1CCc2ccc(CC(=O)C3(NC(=O)c4ccc(Cl)s4)CC(O)C(O)C3)cc2CC1.
What is the InChIKey of 5-chloro-N-[3,4-dihydroxy-1-[2-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)acetyl]cyclopentyl]thiophene-2-carboxamide?
The InChIKey is MPPXVHCKPHKNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O4S/c1-26-8-6-15-3-2-14(10-16(15)7-9-26)11-20(29)23(12-17(27)18(28)13-23)25-22(30)19-4-5-21(24)31-19/h2-5,10,17-18,27-28H,6-9,11-13H2,1H3,(H,25,30).
What are the key properties of 5-chloro-N-[3,4-dihydroxy-1-[2-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)acetyl]cyclopentyl]thiophene-2-carboxamide?
5-chloro-N-[3,4-dihydroxy-1-[2-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)acetyl]cyclopentyl]thiophene-2-carboxamide has a molecular weight of 463.00 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3,4-dihydroxy-1-[2-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)acetyl]cyclopentyl]thiophene-2-carboxamide is sourced from PubChem (CID 159886130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).