4-(2,3-dimethyl-4,5,6,7-tetrahydrothieno[2,3-b]azepine-8-carbonyl)-2-methoxy-N-(2-methyl-1H-benzimidazol-4-yl)benzamide

C27H28N4O3S — CID 18378656

IUPAC4-(2,3-dimethyl-4,5,6,7-tetrahydrothieno[2,3-b]azepine-8-carbonyl)-2-methoxy-N-(2-methyl-1H-benzimidazol-4-yl)benzamide
SMILESCOc1cc(C(=O)N2CCCCc3c2sc(C)c3C)ccc1C(=O)Nc1cccc2[nH]c(C)nc12
InChIInChI=1S/C27H28N4O3S/c1-15-16(2)35-27-19(15)8-5-6-13-31(27)26(33)18-11-12-20(23(14-18)34-4)25(32)30-22-10-7-9-21-24(22)29-17(3)28-21/h7,9-12,14H,5-6,8,13H2,1-4H3,(H,28,29)(H,30,32)
InChIKeyDVLJWMNDTSOVKG-UHFFFAOYSA-N
MW488.61 g/mol
LogP5.79
Rot. Bonds4

About 4-(2,3-dimethyl-4,5,6,7-tetrahydrothieno[2,3-b]azepine-8-carbonyl)-2-methoxy-N-(2-methyl-1H-benzimidazol-4-yl)benzamide

4-(2,3-dimethyl-4,5,6,7-tetrahydrothieno[2,3-b]azepine-8-carbonyl)-2-methoxy-N-(2-methyl-1H-benzimidazol-4-yl)benzamide (PubChem CID 18378656) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is 4-(2,3-dimethyl-4,5,6,7-tetrahydrothieno[2,3-b]azepine-8-carbonyl)-2-methoxy-N-(2-methyl-1H-benzimidazol-4-yl)benzamide.

Molecular Properties

Compound Name4-(2,3-dimethyl-4,5,6,7-tetrahydrothieno[2,3-b]azepine-8-carbonyl)-2-methoxy-N-(2-methyl-1H-benzimidazol-4-yl)benzamide
PubChem CID18378656
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Name4-(2,3-dimethyl-4,5,6,7-tetrahydrothieno[2,3-b]azepine-8-carbonyl)-2-methoxy-N-(2-methyl-1H-benzimidazol-4-yl)benzamide
SMILESCOc1cc(C(=O)N2CCCCc3c2sc(C)c3C)ccc1C(=O)Nc1cccc2[nH]c(C)nc12
InChIInChI=1S/C27H28N4O3S/c1-15-16(2)35-27-19(15)8-5-6-13-31(27)26(33)18-11-12-20(23(14-18)34-4)25(32)30-22-10-7-9-21-24(22)29-17(3)28-21/h7,9-12,14H,5-6,8,13H2,1-4H3,(H,28,29)(H,30,32)
InChIKeyDVLJWMNDTSOVKG-UHFFFAOYSA-N
XLogP5.79
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethyl-4,5,6,7-tetrahydrothieno[2,3-b]azepine-8-carbonyl)-2-methoxy-N-(2-methyl-1H-benzimidazol-4-yl)benzamide?
The IUPAC name of 4-(2,3-dimethyl-4,5,6,7-tetrahydrothieno[2,3-b]azepine-8-carbonyl)-2-methoxy-N-(2-methyl-1H-benzimidazol-4-yl)benzamide (CID 18378656) is 4-(2,3-dimethyl-4,5,6,7-tetrahydrothieno[2,3-b]azepine-8-carbonyl)-2-methoxy-N-(2-methyl-1H-benzimidazol-4-yl)benzamide.
What is the SMILES notation for 4-(2,3-dimethyl-4,5,6,7-tetrahydrothieno[2,3-b]azepine-8-carbonyl)-2-methoxy-N-(2-methyl-1H-benzimidazol-4-yl)benzamide?
The canonical SMILES for 4-(2,3-dimethyl-4,5,6,7-tetrahydrothieno[2,3-b]azepine-8-carbonyl)-2-methoxy-N-(2-methyl-1H-benzimidazol-4-yl)benzamide is COc1cc(C(=O)N2CCCCc3c2sc(C)c3C)ccc1C(=O)Nc1cccc2[nH]c(C)nc12.
What is the InChIKey of 4-(2,3-dimethyl-4,5,6,7-tetrahydrothieno[2,3-b]azepine-8-carbonyl)-2-methoxy-N-(2-methyl-1H-benzimidazol-4-yl)benzamide?
The InChIKey is DVLJWMNDTSOVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-15-16(2)35-27-19(15)8-5-6-13-31(27)26(33)18-11-12-20(23(14-18)34-4)25(32)30-22-10-7-9-21-24(22)29-17(3)28-21/h7,9-12,14H,5-6,8,13H2,1-4H3,(H,28,29)(H,30,32).
What are the key properties of 4-(2,3-dimethyl-4,5,6,7-tetrahydrothieno[2,3-b]azepine-8-carbonyl)-2-methoxy-N-(2-methyl-1H-benzimidazol-4-yl)benzamide?
4-(2,3-dimethyl-4,5,6,7-tetrahydrothieno[2,3-b]azepine-8-carbonyl)-2-methoxy-N-(2-methyl-1H-benzimidazol-4-yl)benzamide has a molecular weight of 488.61 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethyl-4,5,6,7-tetrahydrothieno[2,3-b]azepine-8-carbonyl)-2-methoxy-N-(2-methyl-1H-benzimidazol-4-yl)benzamide is sourced from PubChem (CID 18378656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).