2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl]-4-(2-nitrooxyethyl)benzoic acid

C31H32N4O8S — CID 175339173

About 2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl]-4-(2-nitrooxyethyl)benzoic acid

2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl]-4-(2-nitrooxyethyl)benzoic acid (PubChem CID 175339173) has the molecular formula C31H32N4O8S and a molecular weight of 620.68 g/mol. Its IUPAC name is 2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl]-4-(2-nitrooxyethyl)benzoic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl]-4-(2-nitrooxyethyl)benzoic acid
• PubChem CID: 175339173
• Molecular Formula: C31H32N4O8S
• Molecular Weight: 620.68 g/mol
• Exact Mass: 620.19
• IUPAC Name: 2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl]-4-(2-nitrooxyethyl)benzoic acid
• SMILES: CC(C)(C)OC(=O)NCC(C(=O)Nc1cc2ccncc2s1)c1ccc(Cc2cc(CCO[N+](=O)[O-])ccc2C(=O)O)cc1
• InChI: InChI=1S/C31H32N4O8S/c1-31(2,3)43-30(39)33-17-25(28(36)34-27-16-22-10-12-32-18-26(22)44-27)21-7-4-19(5-8-21)14-23-15-20(11-13-42-35(40)41)6-9-24(23)29(37)38/h4-10,12,15-16,18,25H,11,13-14,17H2,1-3H3,(H,33,39)(H,34,36)(H,37,38)
• InChIKey: XVNZEVCBCBCAEU-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 169.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.68
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl]-4-(2-nitrooxyethyl)benzoic acid?

The IUPAC name of 2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl]-4-(2-nitrooxyethyl)benzoic acid (CID 175339173) is 2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl]-4-(2-nitrooxyethyl)benzoic acid.

What is the SMILES notation for 2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl]-4-(2-nitrooxyethyl)benzoic acid?

The canonical SMILES for 2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl]-4-(2-nitrooxyethyl)benzoic acid is CC(C)(C)OC(=O)NCC(C(=O)Nc1cc2ccncc2s1)c1ccc(Cc2cc(CCO[N+](=O)[O-])ccc2C(=O)O)cc1.

What is the InChIKey of 2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl]-4-(2-nitrooxyethyl)benzoic acid?

The InChIKey is XVNZEVCBCBCAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O8S/c1-31(2,3)43-30(39)33-17-25(28(36)34-27-16-22-10-12-32-18-26(22)44-27)21-7-4-19(5-8-21)14-23-15-20(11-13-42-35(40)41)6-9-24(23)29(37)38/h4-10,12,15-16,18,25H,11,13-14,17H2,1-3H3,(H,33,39)(H,34,36)(H,37,38).

What are the key properties of 2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl]-4-(2-nitrooxyethyl)benzoic acid?

2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl]-4-(2-nitrooxyethyl)benzoic acid has a molecular weight of 620.68 g/mol, XLogP of 5.58, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl]-4-(2-nitrooxyethyl)benzoic acid is sourced from PubChem (CID 175339173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).