N-[4-[8-(dimethylamino)-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide

C30H29N3O2S — CID 11167861

IUPACN-[4-[8-(dimethylamino)-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide
SMILESCN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccsc21
InChIInChI=1S/C30H29N3O2S/c1-32(2)26-13-8-19-33(27-18-20-36-28(26)27)30(35)22-14-16-23(17-15-22)31-29(34)25-12-7-6-11-24(25)21-9-4-3-5-10-21/h3-7,9-12,14-18,20,26H,8,13,19H2,1-2H3,(H,31,34)
InChIKeyWILNJBJZWIOTDZ-UHFFFAOYSA-N
MW495.65 g/mol
LogP6.71
Rot. Bonds5

About N-[4-[8-(dimethylamino)-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide

N-[4-[8-(dimethylamino)-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide (PubChem CID 11167861) has the molecular formula C30H29N3O2S and a molecular weight of 495.65 g/mol. Its IUPAC name is N-[4-[8-(dimethylamino)-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[8-(dimethylamino)-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide
PubChem CID11167861
Molecular FormulaC30H29N3O2S
Molecular Weight495.65 g/mol
Exact Mass495.20
IUPAC NameN-[4-[8-(dimethylamino)-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide
SMILESCN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccsc21
InChIInChI=1S/C30H29N3O2S/c1-32(2)26-13-8-19-33(27-18-20-36-28(26)27)30(35)22-14-16-23(17-15-22)31-29(34)25-12-7-6-11-24(25)21-9-4-3-5-10-21/h3-7,9-12,14-18,20,26H,8,13,19H2,1-2H3,(H,31,34)
InChIKeyWILNJBJZWIOTDZ-UHFFFAOYSA-N
XLogP6.71
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[8-(dimethylamino)-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide?
The IUPAC name of N-[4-[8-(dimethylamino)-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide (CID 11167861) is N-[4-[8-(dimethylamino)-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide.
What is the SMILES notation for N-[4-[8-(dimethylamino)-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide?
The canonical SMILES for N-[4-[8-(dimethylamino)-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide is CN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccsc21.
What is the InChIKey of N-[4-[8-(dimethylamino)-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide?
The InChIKey is WILNJBJZWIOTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O2S/c1-32(2)26-13-8-19-33(27-18-20-36-28(26)27)30(35)22-14-16-23(17-15-22)31-29(34)25-12-7-6-11-24(25)21-9-4-3-5-10-21/h3-7,9-12,14-18,20,26H,8,13,19H2,1-2H3,(H,31,34).
What are the key properties of N-[4-[8-(dimethylamino)-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide?
N-[4-[8-(dimethylamino)-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide has a molecular weight of 495.65 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[8-(dimethylamino)-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide is sourced from PubChem (CID 11167861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).