N-(4-bromophenyl)-2-[[(4S)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide

C27H26BrN3O5S — CID 1389096

IUPACN-(4-bromophenyl)-2-[[(4S)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
SMILESCOc1cc([C@@H]2C(C#N)=C(SCC(=O)Nc3ccc(Br)cc3)NC3=C2C(=O)CCC3)cc(OC)c1OC
InChIInChI=1S/C27H26BrN3O5S/c1-34-21-11-15(12-22(35-2)26(21)36-3)24-18(13-29)27(31-19-5-4-6-20(32)25(19)24)37-14-23(33)30-17-9-7-16(28)8-10-17/h7-12,24,31H,4-6,14H2,1-3H3,(H,30,33)/t24-/m1/s1
InChIKeyKKMYZOODYYJFQU-XMMPIXPASA-N
MW584.49 g/mol
LogP5.28
Rot. Bonds8

About N-(4-bromophenyl)-2-[[(4S)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide

N-(4-bromophenyl)-2-[[(4S)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide (PubChem CID 1389096) has the molecular formula C27H26BrN3O5S and a molecular weight of 584.49 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[(4S)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[(4S)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
PubChem CID1389096
Molecular FormulaC27H26BrN3O5S
Molecular Weight584.49 g/mol
Exact Mass583.08
IUPAC NameN-(4-bromophenyl)-2-[[(4S)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
SMILESCOc1cc([C@@H]2C(C#N)=C(SCC(=O)Nc3ccc(Br)cc3)NC3=C2C(=O)CCC3)cc(OC)c1OC
InChIInChI=1S/C27H26BrN3O5S/c1-34-21-11-15(12-22(35-2)26(21)36-3)24-18(13-29)27(31-19-5-4-6-20(32)25(19)24)37-14-23(33)30-17-9-7-16(28)8-10-17/h7-12,24,31H,4-6,14H2,1-3H3,(H,30,33)/t24-/m1/s1
InChIKeyKKMYZOODYYJFQU-XMMPIXPASA-N
XLogP5.28
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.49
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(4-bromophenyl)-2-[[(4S)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[(4R)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 98367899
N-(4-bromophenyl)-2-[[(4R)-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
CID 1391653
2-[[3-cyano-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 3699271
N-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
CID 3540238
N-(4-bromophenyl)-2-[[(4S)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
CID 98278429
2-[[3-cyano-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 3790262
N-(4-bromophenyl)-2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
CID 98221080
2-[[(4S)-3-cyano-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 28868856
2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 3840476
2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 5217924
2-[[(4R)-3-cyano-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1391203
2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 3446929

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[(4S)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[[(4S)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide (CID 1389096) is N-(4-bromophenyl)-2-[[(4S)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[(4S)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[(4S)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide is COc1cc([C@@H]2C(C#N)=C(SCC(=O)Nc3ccc(Br)cc3)NC3=C2C(=O)CCC3)cc(OC)c1OC.
What is the InChIKey of N-(4-bromophenyl)-2-[[(4S)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide?
The InChIKey is KKMYZOODYYJFQU-XMMPIXPASA-N. The full InChI is InChI=1S/C27H26BrN3O5S/c1-34-21-11-15(12-22(35-2)26(21)36-3)24-18(13-29)27(31-19-5-4-6-20(32)25(19)24)37-14-23(33)30-17-9-7-16(28)8-10-17/h7-12,24,31H,4-6,14H2,1-3H3,(H,30,33)/t24-/m1/s1.
What are the key properties of N-(4-bromophenyl)-2-[[(4S)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide?
N-(4-bromophenyl)-2-[[(4S)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide has a molecular weight of 584.49 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[(4S)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 1389096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).