N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide

C27H22ClN3O2S2 — CID 40871284

About N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide

N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 40871284) has the molecular formula C27H22ClN3O2S2 and a molecular weight of 520.08 g/mol. Its IUPAC name is N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
• PubChem CID: 40871284
• Molecular Formula: C27H22ClN3O2S2
• Molecular Weight: 520.08 g/mol
• Exact Mass: 519.08
• IUPAC Name: N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
• SMILES: CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4sc5ccccc5c4Cl)cc3)nc2c1
• InChI: InChI=1S/C27H22ClN3O2S2/c1-3-15(2)17-10-13-21-20(14-17)30-26(33-21)16-8-11-18(12-9-16)29-27(34)31-25(32)24-23(28)19-6-4-5-7-22(19)35-24/h4-15H,3H2,1-2H3,(H2,29,31,32,34)/t15-/m0/s1
• InChIKey: RTBGEGLWYWNAAB-HNNXBMFYSA-N
• XLogP: 8.00
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.08
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide (CID 40871284) is N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide is CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4sc5ccccc5c4Cl)cc3)nc2c1.

What is the InChIKey of N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide?

The InChIKey is RTBGEGLWYWNAAB-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H22ClN3O2S2/c1-3-15(2)17-10-13-21-20(14-17)30-26(33-21)16-8-11-18(12-9-16)29-27(34)31-25(32)24-23(28)19-6-4-5-7-22(19)35-24/h4-15H,3H2,1-2H3,(H2,29,31,32,34)/t15-/m0/s1.

What are the key properties of N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide?

N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 520.08 g/mol, XLogP of 8.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 40871284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).