ethyl 2-[[2-[(2R)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C25H24N2O5S2 — CID 27646576

About ethyl 2-[[2-[(2R)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-[(2R)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 27646576) has the molecular formula C25H24N2O5S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is ethyl 2-[[2-[(2R)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[(2R)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 27646576
• Molecular Formula: C25H24N2O5S2
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.11
• IUPAC Name: ethyl 2-[[2-[(2R)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CN2C(=O)C[C@H](c3ccco3)Sc3ccccc32)sc2c1CCC2
• InChI: InChI=1S/C25H24N2O5S2/c1-2-31-25(30)23-15-7-5-11-18(15)34-24(23)26-21(28)14-27-16-8-3-4-10-19(16)33-20(13-22(27)29)17-9-6-12-32-17/h3-4,6,8-10,12,20H,2,5,7,11,13-14H2,1H3,(H,26,28)/t20-/m1/s1
• InChIKey: FMQDQXPPZRKSPI-HXUWFJFHSA-N
• XLogP: 5.22
• TPSA: 88.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(2R)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[(2R)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 27646576) is ethyl 2-[[2-[(2R)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[(2R)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[(2R)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2C(=O)C[C@H](c3ccco3)Sc3ccccc32)sc2c1CCC2.

What is the InChIKey of ethyl 2-[[2-[(2R)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The InChIKey is FMQDQXPPZRKSPI-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H24N2O5S2/c1-2-31-25(30)23-15-7-5-11-18(15)34-24(23)26-21(28)14-27-16-8-3-4-10-19(16)33-20(13-22(27)29)17-9-6-12-32-17/h3-4,6,8-10,12,20H,2,5,7,11,13-14H2,1H3,(H,26,28)/t20-/m1/s1.

What are the key properties of ethyl 2-[[2-[(2R)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

ethyl 2-[[2-[(2R)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 496.61 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[(2R)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 27646576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).