N-(furan-2-ylmethyl)-2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide

C30H26N4O4S2 — CID 98425012

About N-(furan-2-ylmethyl)-2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide

N-(furan-2-ylmethyl)-2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide (PubChem CID 98425012) has the molecular formula C30H26N4O4S2 and a molecular weight of 570.70 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
• PubChem CID: 98425012
• Molecular Formula: C30H26N4O4S2
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.14
• IUPAC Name: N-(furan-2-ylmethyl)-2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
• SMILES: COc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NCc2ccco2)C(=O)CS[C@@H]3c2ccsc2)cc1
• InChI: InChI=1S/C30H26N4O4S2/c1-37-23-11-9-22(10-12-23)34-30-27(28(32-34)20-6-3-2-4-7-20)29(21-13-15-39-18-21)40-19-26(36)33(30)17-25(35)31-16-24-8-5-14-38-24/h2-15,18,29H,16-17,19H2,1H3,(H,31,35)/t29-/m1/s1
• InChIKey: CRVAOHDOOKPULQ-GDLZYMKVSA-N
• XLogP: 5.69
• TPSA: 89.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.70
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide?

The IUPAC name of N-(furan-2-ylmethyl)-2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide (CID 98425012) is N-(furan-2-ylmethyl)-2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide.

What is the SMILES notation for N-(furan-2-ylmethyl)-2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide?

The canonical SMILES for N-(furan-2-ylmethyl)-2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide is COc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NCc2ccco2)C(=O)CS[C@@H]3c2ccsc2)cc1.

What is the InChIKey of N-(furan-2-ylmethyl)-2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide?

The InChIKey is CRVAOHDOOKPULQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H26N4O4S2/c1-37-23-11-9-22(10-12-23)34-30-27(28(32-34)20-6-3-2-4-7-20)29(21-13-15-39-18-21)40-19-26(36)33(30)17-25(35)31-16-24-8-5-14-38-24/h2-15,18,29H,16-17,19H2,1H3,(H,31,35)/t29-/m1/s1.

What are the key properties of N-(furan-2-ylmethyl)-2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide?

N-(furan-2-ylmethyl)-2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide has a molecular weight of 570.70 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide is sourced from PubChem (CID 98425012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).