methyl 3-[[2-[1-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate

C20H21ClN4O6S — CID 2813547

IUPACmethyl 3-[[2-[1-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C20H21ClN4O6S/c1-30-15-4-3-11(21)9-13(15)24-20(29)25-7-6-22-18(27)14(25)10-16(26)23-12-5-8-32-17(12)19(28)31-2/h3-5,8-9,14H,6-7,10H2,1-2H3,(H,22,27)(H,23,26)(H,24,29)
InChIKeyRBWBOHIHKURDNG-UHFFFAOYSA-N
MW480.93 g/mol
LogP2.56
Rot. Bonds6

About methyl 3-[[2-[1-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[1-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 2813547) has the molecular formula C20H21ClN4O6S and a molecular weight of 480.93 g/mol. Its IUPAC name is methyl 3-[[2-[1-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[1-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate
PubChem CID2813547
Molecular FormulaC20H21ClN4O6S
Molecular Weight480.93 g/mol
Exact Mass480.09
IUPAC Namemethyl 3-[[2-[1-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C20H21ClN4O6S/c1-30-15-4-3-11(21)9-13(15)24-20(29)25-7-6-22-18(27)14(25)10-16(26)23-12-5-8-32-17(12)19(28)31-2/h3-5,8-9,14H,6-7,10H2,1-2H3,(H,22,27)(H,23,26)(H,24,29)
InChIKeyRBWBOHIHKURDNG-UHFFFAOYSA-N
XLogP2.56
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-[1-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[1-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[1-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate (CID 2813547) is methyl 3-[[2-[1-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[1-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[1-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)Nc1cc(Cl)ccc1OC.
What is the InChIKey of methyl 3-[[2-[1-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is RBWBOHIHKURDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O6S/c1-30-15-4-3-11(21)9-13(15)24-20(29)25-7-6-22-18(27)14(25)10-16(26)23-12-5-8-32-17(12)19(28)31-2/h3-5,8-9,14H,6-7,10H2,1-2H3,(H,22,27)(H,23,26)(H,24,29).
What are the key properties of methyl 3-[[2-[1-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[1-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 480.93 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[1-[(5-chloro-2-methoxyphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 2813547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).