2-[5-(4-chlorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N,N-dicyclohexylacetamide

C29H36ClN3O2S — CID 3187968

IUPAC2-[5-(4-chlorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N,N-dicyclohexylacetamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=NCC(=O)N2CC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C29H36ClN3O2S/c1-19-20(2)36-29-27(19)28(21-13-15-22(30)16-14-21)31-17-25(34)32(29)18-26(35)33(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h13-16,23-24H,3-12,17-18H2,1-2H3
InChIKeyXDTMOPDXJDZHBD-UHFFFAOYSA-N
MW526.15 g/mol
LogP6.70
Rot. Bonds5

About 2-[5-(4-chlorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N,N-dicyclohexylacetamide

2-[5-(4-chlorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N,N-dicyclohexylacetamide (PubChem CID 3187968) has the molecular formula C29H36ClN3O2S and a molecular weight of 526.15 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N,N-dicyclohexylacetamide.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N,N-dicyclohexylacetamide
PubChem CID3187968
Molecular FormulaC29H36ClN3O2S
Molecular Weight526.15 g/mol
Exact Mass525.22
IUPAC Name2-[5-(4-chlorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N,N-dicyclohexylacetamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=NCC(=O)N2CC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C29H36ClN3O2S/c1-19-20(2)36-29-27(19)28(21-13-15-22(30)16-14-21)31-17-25(34)32(29)18-26(35)33(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h13-16,23-24H,3-12,17-18H2,1-2H3
InChIKeyXDTMOPDXJDZHBD-UHFFFAOYSA-N
XLogP6.70
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.15
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N,N-dicyclohexylacetamide?
The IUPAC name of 2-[5-(4-chlorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N,N-dicyclohexylacetamide (CID 3187968) is 2-[5-(4-chlorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N,N-dicyclohexylacetamide.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N,N-dicyclohexylacetamide?
The canonical SMILES for 2-[5-(4-chlorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N,N-dicyclohexylacetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NCC(=O)N2CC(=O)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N,N-dicyclohexylacetamide?
The InChIKey is XDTMOPDXJDZHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O2S/c1-19-20(2)36-29-27(19)28(21-13-15-22(30)16-14-21)31-17-25(34)32(29)18-26(35)33(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h13-16,23-24H,3-12,17-18H2,1-2H3.
What are the key properties of 2-[5-(4-chlorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N,N-dicyclohexylacetamide?
2-[5-(4-chlorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N,N-dicyclohexylacetamide has a molecular weight of 526.15 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N,N-dicyclohexylacetamide is sourced from PubChem (CID 3187968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).