4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide

C21H18ClN5O4S2 — CID 54223312

IUPAC4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide
SMILESNC(=O)C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC(=O)N1Cc1cc2cnccc2[nH]1
InChIInChI=1S/C21H18ClN5O4S2/c22-14-2-1-12-6-20(32-18(12)7-14)33(30,31)26-10-17(21(23)29)27(19(28)11-26)9-15-5-13-8-24-4-3-16(13)25-15/h1-8,17,25H,9-11H2,(H2,23,29)
InChIKeyQEDBPZHGCXLDNQ-UHFFFAOYSA-N
MW503.99 g/mol
LogP2.32
Rot. Bonds5

About 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide

4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide (PubChem CID 54223312) has the molecular formula C21H18ClN5O4S2 and a molecular weight of 503.99 g/mol. Its IUPAC name is 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide
PubChem CID54223312
Molecular FormulaC21H18ClN5O4S2
Molecular Weight503.99 g/mol
Exact Mass503.05
IUPAC Name4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide
SMILESNC(=O)C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC(=O)N1Cc1cc2cnccc2[nH]1
InChIInChI=1S/C21H18ClN5O4S2/c22-14-2-1-12-6-20(32-18(12)7-14)33(30,31)26-10-17(21(23)29)27(19(28)11-26)9-15-5-13-8-24-4-3-16(13)25-15/h1-8,17,25H,9-11H2,(H2,23,29)
InChIKeyQEDBPZHGCXLDNQ-UHFFFAOYSA-N
XLogP2.32
TPSA129.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.99
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide?
The IUPAC name of 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide (CID 54223312) is 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide.
What is the SMILES notation for 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide?
The canonical SMILES for 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide is NC(=O)C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC(=O)N1Cc1cc2cnccc2[nH]1.
What is the InChIKey of 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide?
The InChIKey is QEDBPZHGCXLDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O4S2/c22-14-2-1-12-6-20(32-18(12)7-14)33(30,31)26-10-17(21(23)29)27(19(28)11-26)9-15-5-13-8-24-4-3-16(13)25-15/h1-8,17,25H,9-11H2,(H2,23,29).
What are the key properties of 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide?
4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide has a molecular weight of 503.99 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide is sourced from PubChem (CID 54223312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).