N-[2-[6-(3-chlorothiophen-2-yl)-4-sulfanylidene-7-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-fluorobenzamide

C21H14ClF4N5O2S2 — CID 11692411

About N-[2-[6-(3-chlorothiophen-2-yl)-4-sulfanylidene-7-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-fluorobenzamide

N-[2-[6-(3-chlorothiophen-2-yl)-4-sulfanylidene-7-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-fluorobenzamide (PubChem CID 11692411) has the molecular formula C21H14ClF4N5O2S2 and a molecular weight of 543.96 g/mol. Its IUPAC name is N-[2-[6-(3-chlorothiophen-2-yl)-4-sulfanylidene-7-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[2-[6-(3-chlorothiophen-2-yl)-4-sulfanylidene-7-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-fluorobenzamide
• PubChem CID: 11692411
• Molecular Formula: C21H14ClF4N5O2S2
• Molecular Weight: 543.96 g/mol
• Exact Mass: 543.02
• IUPAC Name: N-[2-[6-(3-chlorothiophen-2-yl)-4-sulfanylidene-7-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-fluorobenzamide
• SMILES: O=C(NCCn1c(-c2sccc2Cl)c(NC(=O)C(F)(F)F)c2[nH]cnc(=S)c21)c1ccc(F)cc1
• InChI: InChI=1S/C21H14ClF4N5O2S2/c22-12-5-8-35-17(12)15-14(30-20(33)21(24,25)26)13-16(19(34)29-9-28-13)31(15)7-6-27-18(32)10-1-3-11(23)4-2-10/h1-5,8-9H,6-7H2,(H,27,32)(H,30,33)(H,28,29,34)
• InChIKey: XOXSJILUPSUAAV-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 91.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.96
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(3-chlorothiophen-2-yl)-4-sulfanylidene-7-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-fluorobenzamide?

The IUPAC name of N-[2-[6-(3-chlorothiophen-2-yl)-4-sulfanylidene-7-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-fluorobenzamide (CID 11692411) is N-[2-[6-(3-chlorothiophen-2-yl)-4-sulfanylidene-7-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-fluorobenzamide.

What is the SMILES notation for N-[2-[6-(3-chlorothiophen-2-yl)-4-sulfanylidene-7-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-fluorobenzamide?

The canonical SMILES for N-[2-[6-(3-chlorothiophen-2-yl)-4-sulfanylidene-7-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-fluorobenzamide is O=C(NCCn1c(-c2sccc2Cl)c(NC(=O)C(F)(F)F)c2[nH]cnc(=S)c21)c1ccc(F)cc1.

What is the InChIKey of N-[2-[6-(3-chlorothiophen-2-yl)-4-sulfanylidene-7-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-fluorobenzamide?

The InChIKey is XOXSJILUPSUAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF4N5O2S2/c22-12-5-8-35-17(12)15-14(30-20(33)21(24,25)26)13-16(19(34)29-9-28-13)31(15)7-6-27-18(32)10-1-3-11(23)4-2-10/h1-5,8-9H,6-7H2,(H,27,32)(H,30,33)(H,28,29,34).

What are the key properties of N-[2-[6-(3-chlorothiophen-2-yl)-4-sulfanylidene-7-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-fluorobenzamide?

N-[2-[6-(3-chlorothiophen-2-yl)-4-sulfanylidene-7-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-fluorobenzamide has a molecular weight of 543.96 g/mol, XLogP of 5.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-(3-chlorothiophen-2-yl)-4-sulfanylidene-7-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 11692411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).