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

C23H32ClN3O3S — CID 143713791

IUPAC5-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
SMILESCC.COCCC(NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc2c(c1)CCN(C)CC2
InChIInChI=1S/C21H26ClN3O3S.C2H6/c1-25-10-7-14-3-4-16(13-15(14)8-11-25)23-20(26)17(9-12-28-2)24-21(27)18-5-6-19(22)29-18;1-2/h3-6,13,17H,7-12H2,1-2H3,(H,23,26)(H,24,27);1-2H3
InChIKeyVVRYUGKOOPCCRU-UHFFFAOYSA-N
MW466.05 g/mol
LogP4.23
Rot. Bonds7

About 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

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 (PubChem CID 143713791) has the molecular formula C23H32ClN3O3S and a molecular weight of 466.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID143713791
Molecular FormulaC23H32ClN3O3S
Molecular Weight466.05 g/mol
Exact Mass465.19
IUPAC Name5-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
SMILESCC.COCCC(NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc2c(c1)CCN(C)CC2
InChIInChI=1S/C21H26ClN3O3S.C2H6/c1-25-10-7-14-3-4-16(13-15(14)8-11-25)23-20(26)17(9-12-28-2)24-21(27)18-5-6-19(22)29-18;1-2/h3-6,13,17H,7-12H2,1-2H3,(H,23,26)(H,24,27);1-2H3
InChIKeyVVRYUGKOOPCCRU-UHFFFAOYSA-N
XLogP4.23
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.05
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
5-chloro-N-[(2R)-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxo-4-(2H-tetrazol-5-yl)butan-2-yl]thiophene-2-carboxamide
CID 59452356
5-[[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 59452257
(5-chlorothiophen-2-yl) N-[(2R)-4-acetamido-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxobutan-2-yl]carbamate
CID 67458008
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-chlorothiophen-2-yl) N-[1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxo-3-propan-2-yloxypropan-2-yl]carbamate
CID 67455995
(5-chlorothiophen-2-yl) N-[3-(4-methoxyphenyl)-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]carbamate
CID 67454364
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
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
4-[(2R)-2-[(5-chlorothiophene-2-carbonyl)amino]-2-methyl-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropoxy]butanoic acid
CID 59452290
methyl 2-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethoxy)propanoate
CID 67455828
4-[(5-chlorothiophene-2-carbonyl)amino]-5-oxo-5-[4-(3-oxomorpholin-4-yl)anilino]pentanoic acid
CID 68885043

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.COCCC(NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc2c(c1)CCN(C)CC2.
What is the InChIKey of 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?
The InChIKey is VVRYUGKOOPCCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3S.C2H6/c1-25-10-7-14-3-4-16(13-15(14)8-11-25)23-20(26)17(9-12-28-2)24-21(27)18-5-6-19(22)29-18;1-2/h3-6,13,17H,7-12H2,1-2H3,(H,23,26)(H,24,27);1-2H3.
What are the key properties of 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?
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 has a molecular weight of 466.05 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143713791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).