2-[4-[[3-chloro-2-[[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]carbamoyl]-1-benzothiophen-6-yl]methyl]piperazin-1-yl]acetic acid

C29H25Cl3N4O4S — CID 18376826

IUPAC2-[4-[[3-chloro-2-[[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]carbamoyl]-1-benzothiophen-6-yl]methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(Cc2ccc3c(Cl)c(C(=O)Nc4ccc(Cl)cc4C(=O)Nc4ccc(Cl)cc4)sc3c2)CC1
InChIInChI=1S/C29H25Cl3N4O4S/c30-18-2-5-20(6-3-18)33-28(39)22-14-19(31)4-8-23(22)34-29(40)27-26(32)21-7-1-17(13-24(21)41-27)15-35-9-11-36(12-10-35)16-25(37)38/h1-8,13-14H,9-12,15-16H2,(H,33,39)(H,34,40)(H,37,38)
InChIKeyHJYCQWMDGTUWII-UHFFFAOYSA-N
MW631.97 g/mol
LogP6.57
Rot. Bonds8

About 2-[4-[[3-chloro-2-[[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]carbamoyl]-1-benzothiophen-6-yl]methyl]piperazin-1-yl]acetic acid

2-[4-[[3-chloro-2-[[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]carbamoyl]-1-benzothiophen-6-yl]methyl]piperazin-1-yl]acetic acid (PubChem CID 18376826) has the molecular formula C29H25Cl3N4O4S and a molecular weight of 631.97 g/mol. Its IUPAC name is 2-[4-[[3-chloro-2-[[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]carbamoyl]-1-benzothiophen-6-yl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-chloro-2-[[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]carbamoyl]-1-benzothiophen-6-yl]methyl]piperazin-1-yl]acetic acid
PubChem CID18376826
Molecular FormulaC29H25Cl3N4O4S
Molecular Weight631.97 g/mol
Exact Mass630.07
IUPAC Name2-[4-[[3-chloro-2-[[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]carbamoyl]-1-benzothiophen-6-yl]methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(Cc2ccc3c(Cl)c(C(=O)Nc4ccc(Cl)cc4C(=O)Nc4ccc(Cl)cc4)sc3c2)CC1
InChIInChI=1S/C29H25Cl3N4O4S/c30-18-2-5-20(6-3-18)33-28(39)22-14-19(31)4-8-23(22)34-29(40)27-26(32)21-7-1-17(13-24(21)41-27)15-35-9-11-36(12-10-35)16-25(37)38/h1-8,13-14H,9-12,15-16H2,(H,33,39)(H,34,40)(H,37,38)
InChIKeyHJYCQWMDGTUWII-UHFFFAOYSA-N
XLogP6.57
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.97
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[3-chloro-2-[[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]carbamoyl]-1-benzothiophen-6-yl]methyl]piperazin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-1-benzothiophene-2-carboxamide
CID 10073666
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-6-methyl-1-benzothiophene-2-carboxamide
CID 18376901
N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-3-methyl-1-benzothiophene-2-carboxamide
CID 18377048
N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-3-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide
CID 10481025
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide
CID 18376888
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide
CID 18376891
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-6-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide
CID 18376959
N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide
CID 18377002
3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 18376555
N-(2-aminophenyl)-6-[2-(4-chloroanilino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 44446012
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-methyl-1-benzothiophene-2-carboxamide
CID 23647676
3-chloro-N-{2-[(4-methyl-1-piperazinyl)carbonyl]phenyl}-1-benzothiophene-2-carboxamide
CID 3163318

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-chloro-2-[[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]carbamoyl]-1-benzothiophen-6-yl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-chloro-2-[[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]carbamoyl]-1-benzothiophen-6-yl]methyl]piperazin-1-yl]acetic acid (CID 18376826) is 2-[4-[[3-chloro-2-[[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]carbamoyl]-1-benzothiophen-6-yl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-chloro-2-[[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]carbamoyl]-1-benzothiophen-6-yl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-chloro-2-[[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]carbamoyl]-1-benzothiophen-6-yl]methyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(Cc2ccc3c(Cl)c(C(=O)Nc4ccc(Cl)cc4C(=O)Nc4ccc(Cl)cc4)sc3c2)CC1.
What is the InChIKey of 2-[4-[[3-chloro-2-[[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]carbamoyl]-1-benzothiophen-6-yl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is HJYCQWMDGTUWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl3N4O4S/c30-18-2-5-20(6-3-18)33-28(39)22-14-19(31)4-8-23(22)34-29(40)27-26(32)21-7-1-17(13-24(21)41-27)15-35-9-11-36(12-10-35)16-25(37)38/h1-8,13-14H,9-12,15-16H2,(H,33,39)(H,34,40)(H,37,38).
What are the key properties of 2-[4-[[3-chloro-2-[[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]carbamoyl]-1-benzothiophen-6-yl]methyl]piperazin-1-yl]acetic acid?
2-[4-[[3-chloro-2-[[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]carbamoyl]-1-benzothiophen-6-yl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 631.97 g/mol, XLogP of 6.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-chloro-2-[[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]carbamoyl]-1-benzothiophen-6-yl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 18376826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).