benzhydryl (6R)-8-oxo-3-[2-[4-oxo-7-(4-phenylmethoxycarbonylpiperazin-1-yl)thiochromen-2-yl]sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C49H42N4O7S4 — CID 139831180

About benzhydryl (6R)-8-oxo-3-[2-[4-oxo-7-(4-phenylmethoxycarbonylpiperazin-1-yl)thiochromen-2-yl]sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-8-oxo-3-[2-[4-oxo-7-(4-phenylmethoxycarbonylpiperazin-1-yl)thiochromen-2-yl]sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139831180) has the molecular formula C49H42N4O7S4 and a molecular weight of 927.16 g/mol. Its IUPAC name is benzhydryl (6R)-8-oxo-3-[2-[4-oxo-7-(4-phenylmethoxycarbonylpiperazin-1-yl)thiochromen-2-yl]sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-8-oxo-3-[2-[4-oxo-7-(4-phenylmethoxycarbonylpiperazin-1-yl)thiochromen-2-yl]sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139831180
• Molecular Formula: C49H42N4O7S4
• Molecular Weight: 927.16 g/mol
• Exact Mass: 926.19
• IUPAC Name: benzhydryl (6R)-8-oxo-3-[2-[4-oxo-7-(4-phenylmethoxycarbonylpiperazin-1-yl)thiochromen-2-yl]sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=CSc3cc(=O)c4ccc(N5CCN(C(=O)OCc6ccccc6)CC5)cc4s3)CS[C@H]12
• InChI: InChI=1S/C49H42N4O7S4/c54-39-29-42(64-40-27-36(18-19-38(39)40)51-21-23-52(24-22-51)49(58)59-30-32-11-4-1-5-12-32)62-26-20-35-31-63-47-43(50-41(55)28-37-17-10-25-61-37)46(56)53(47)44(35)48(57)60-45(33-13-6-2-7-14-33)34-15-8-3-9-16-34/h1-20,25-27,29,43,45,47H,21-24,28,30-31H2,(H,50,55)/t43?,47-/m1/s1
• InChIKey: CMKPQAXIBCZSLB-MNZDJOSWSA-N
• XLogP: 8.62
• TPSA: 125.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.16
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-8-oxo-3-[2-[4-oxo-7-(4-phenylmethoxycarbonylpiperazin-1-yl)thiochromen-2-yl]sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-8-oxo-3-[2-[4-oxo-7-(4-phenylmethoxycarbonylpiperazin-1-yl)thiochromen-2-yl]sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139831180) is benzhydryl (6R)-8-oxo-3-[2-[4-oxo-7-(4-phenylmethoxycarbonylpiperazin-1-yl)thiochromen-2-yl]sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-8-oxo-3-[2-[4-oxo-7-(4-phenylmethoxycarbonylpiperazin-1-yl)thiochromen-2-yl]sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-8-oxo-3-[2-[4-oxo-7-(4-phenylmethoxycarbonylpiperazin-1-yl)thiochromen-2-yl]sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=CSc3cc(=O)c4ccc(N5CCN(C(=O)OCc6ccccc6)CC5)cc4s3)CS[C@H]12.

What is the InChIKey of benzhydryl (6R)-8-oxo-3-[2-[4-oxo-7-(4-phenylmethoxycarbonylpiperazin-1-yl)thiochromen-2-yl]sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is CMKPQAXIBCZSLB-MNZDJOSWSA-N. The full InChI is InChI=1S/C49H42N4O7S4/c54-39-29-42(64-40-27-36(18-19-38(39)40)51-21-23-52(24-22-51)49(58)59-30-32-11-4-1-5-12-32)62-26-20-35-31-63-47-43(50-41(55)28-37-17-10-25-61-37)46(56)53(47)44(35)48(57)60-45(33-13-6-2-7-14-33)34-15-8-3-9-16-34/h1-20,25-27,29,43,45,47H,21-24,28,30-31H2,(H,50,55)/t43?,47-/m1/s1.

What are the key properties of benzhydryl (6R)-8-oxo-3-[2-[4-oxo-7-(4-phenylmethoxycarbonylpiperazin-1-yl)thiochromen-2-yl]sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-8-oxo-3-[2-[4-oxo-7-(4-phenylmethoxycarbonylpiperazin-1-yl)thiochromen-2-yl]sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 927.16 g/mol, XLogP of 8.62, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-8-oxo-3-[2-[4-oxo-7-(4-phenylmethoxycarbonylpiperazin-1-yl)thiochromen-2-yl]sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139831180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).