(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

C26H28ClN3O4S — CID 67454364

IUPAC(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
SMILESCOc1ccc(CC(NC(=O)Oc2ccc(Cl)s2)C(=O)Nc2ccc3c(c2)CCN(C)CC3)cc1
InChIInChI=1S/C26H28ClN3O4S/c1-30-13-11-18-5-6-20(16-19(18)12-14-30)28-25(31)22(15-17-3-7-21(33-2)8-4-17)29-26(32)34-24-10-9-23(27)35-24/h3-10,16,22H,11-15H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyFFGNNHLMBQECCP-UHFFFAOYSA-N
MW514.05 g/mol
LogP4.78
Rot. Bonds7

About (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

(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 (PubChem CID 67454364) has the molecular formula C26H28ClN3O4S and a molecular weight of 514.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67454364
Molecular FormulaC26H28ClN3O4S
Molecular Weight514.05 g/mol
Exact Mass513.15
IUPAC Name(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
SMILESCOc1ccc(CC(NC(=O)Oc2ccc(Cl)s2)C(=O)Nc2ccc3c(c2)CCN(C)CC3)cc1
InChIInChI=1S/C26H28ClN3O4S/c1-30-13-11-18-5-6-20(16-19(18)12-14-30)28-25(31)22(15-17-3-7-21(33-2)8-4-17)29-26(32)34-24-10-9-23(27)35-24/h3-10,16,22H,11-15H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyFFGNNHLMBQECCP-UHFFFAOYSA-N
XLogP4.78
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.05
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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-[(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-[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-[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
(5-bromothiophen-2-yl) N-[(2R)-3-(ethylcarbamoylamino)-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]carbamate
CID 67455870
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-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-chlorothiophen-2-yl) N-[4-(hydroxymethyl)-1-(2-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)pyrrolidin-3-yl]carbamate
CID 69102885
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-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide
CID 158525759
3-(4-methoxyphenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)propanamide
CID 16929997

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CC(NC(=O)Oc2ccc(Cl)s2)C(=O)Nc2ccc3c(c2)CCN(C)CC3)cc1.
What is the InChIKey of (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?
The InChIKey is FFGNNHLMBQECCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O4S/c1-30-13-11-18-5-6-20(16-19(18)12-14-30)28-25(31)22(15-17-3-7-21(33-2)8-4-17)29-26(32)34-24-10-9-23(27)35-24/h3-10,16,22H,11-15H2,1-2H3,(H,28,31)(H,29,32).
What are the key properties of (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?
(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 has a molecular weight of 514.05 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67454364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).