4-(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one

C19H16ClN5O3S2 — CID 11762323

IUPAC4-(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
SMILESO=C1CN(S(=O)(=O)c2cc3ccc(Cl)nc3s2)CCN1Cc1cc2cnccc2[nH]1
InChIInChI=1S/C19H16ClN5O3S2/c20-16-2-1-12-8-18(29-19(12)23-16)30(27,28)25-6-5-24(17(26)11-25)10-14-7-13-9-21-4-3-15(13)22-14/h1-4,7-9,22H,5-6,10-11H2
InChIKeyBMWPEMIDDMRFQL-UHFFFAOYSA-N
MW461.96 g/mol
LogP2.86
Rot. Bonds4

About 4-(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one

4-(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one (PubChem CID 11762323) has the molecular formula C19H16ClN5O3S2 and a molecular weight of 461.96 g/mol. Its IUPAC name is 4-(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name4-(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
PubChem CID11762323
Molecular FormulaC19H16ClN5O3S2
Molecular Weight461.96 g/mol
Exact Mass461.04
IUPAC Name4-(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
SMILESO=C1CN(S(=O)(=O)c2cc3ccc(Cl)nc3s2)CCN1Cc1cc2cnccc2[nH]1
InChIInChI=1S/C19H16ClN5O3S2/c20-16-2-1-12-8-18(29-19(12)23-16)30(27,28)25-6-5-24(17(26)11-25)10-14-7-13-9-21-4-3-15(13)22-14/h1-4,7-9,22H,5-6,10-11H2
InChIKeyBMWPEMIDDMRFQL-UHFFFAOYSA-N
XLogP2.86
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.96
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-(((E)-2-(5-Chlorothien-2-YL)vinyl)sulfonyl)-1-(1H-pyrrolo(3,2-C)pyridin-2-ylmethyl)piperazin-2-one
CID 447360
4-[(6-Chloro-1-benzothien-2-YL)sulfonyl]-1-{[1-(2-hydroxyethyl)-1H-pyrrolo[3,2-C]pyridin-2-YL]methyl}piperazin-2-one
CID 447361
4-[(6-Chloro-1-benzothiophen-2-yl)sulfonyl]-1-[(5-hydroxypyrrolo[3,2-c]pyridin-2-yl)methyl]piperazin-2-one
CID 10874449
{2-[4-(6-Chloro-benzo[b]thiophene-2-sulfonyl)-2-oxo-piperazin-1-ylmethyl]-pyrrolo[3,2-c]pyridin-1-yl}-acetic acid
CID 10875009
{2-[4-(6-Chloro-benzo[b]thiophene-2-sulfonyl)-2-oxo-piperazin-1-ylmethyl]-pyrrolo[3,2-c]pyridin-1-yl}-acetic acid methyl ester
CID 10984300
4-[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
CID 11016482
4-(6-Bromo-benzo[b]thiophene-2-sulfonyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-piperazin-2-one
CID 11016622
4-(6-Chlorobenzo[b]thiophene-2-sulfonyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
CID 11059588
4-(Benzo[b]thiophene-2-sulfonyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-piperazin-2-one
CID 11069944
4-[2-(5-Chloro-thiophen-2-yl)-ethanesulfonyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-piperazin-2-one
CID 11070206
4-[2-(4-Chloro-phenyl)-ethenesulfonyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-piperazin-2-one
CID 11112824
4-(6-Chlorobenzo[b]thiophene-2-sulfonyl)-1-(1-methyl-1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
CID 11113517

Frequently Asked Questions

What is the IUPAC name of 4-(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one?
The IUPAC name of 4-(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one (CID 11762323) is 4-(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one.
What is the SMILES notation for 4-(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one?
The canonical SMILES for 4-(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one is O=C1CN(S(=O)(=O)c2cc3ccc(Cl)nc3s2)CCN1Cc1cc2cnccc2[nH]1.
What is the InChIKey of 4-(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one?
The InChIKey is BMWPEMIDDMRFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O3S2/c20-16-2-1-12-8-18(29-19(12)23-16)30(27,28)25-6-5-24(17(26)11-25)10-14-7-13-9-21-4-3-15(13)22-14/h1-4,7-9,22H,5-6,10-11H2.
What are the key properties of 4-(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one?
4-(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one has a molecular weight of 461.96 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chlorothieno[2,3-b]pyridin-2-yl)sulfonyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one is sourced from PubChem (CID 11762323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).