4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde

C21H25ClN4O4S2 — CID 174460866

About 4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde

4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde (PubChem CID 174460866) has the molecular formula C21H25ClN4O4S2 and a molecular weight of 497.04 g/mol. Its IUPAC name is 4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde.

Molecular Properties

• Compound Name: 4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde
• PubChem CID: 174460866
• Molecular Formula: C21H25ClN4O4S2
• Molecular Weight: 497.04 g/mol
• Exact Mass: 496.10
• IUPAC Name: 4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde
• SMILES: COCC1CN(S(=O)(=O)CCc2ccc(Cl)s2)CC(C=O)N1Cc1cc2cnccc2[nH]1
• InChI: InChI=1S/C21H25ClN4O4S2/c1-30-14-18-12-25(32(28,29)7-5-19-2-3-21(22)31-19)11-17(13-27)26(18)10-16-8-15-9-23-6-4-20(15)24-16/h2-4,6,8-9,13,17-18,24H,5,7,10-12,14H2,1H3
• InChIKey: IOQCIOAVVZBKFD-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 95.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.04
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde?

The IUPAC name of 4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde (CID 174460866) is 4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde.

What is the SMILES notation for 4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde?

The canonical SMILES for 4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde is COCC1CN(S(=O)(=O)CCc2ccc(Cl)s2)CC(C=O)N1Cc1cc2cnccc2[nH]1.

What is the InChIKey of 4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde?

The InChIKey is IOQCIOAVVZBKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O4S2/c1-30-14-18-12-25(32(28,29)7-5-19-2-3-21(22)31-19)11-17(13-27)26(18)10-16-8-15-9-23-6-4-20(15)24-16/h2-4,6,8-9,13,17-18,24H,5,7,10-12,14H2,1H3.

What are the key properties of 4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde?

4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde has a molecular weight of 497.04 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde is sourced from PubChem (CID 174460866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).