N-(furan-2-ylmethyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide

C25H25N3O4S — CID 656271

IUPACN-(furan-2-ylmethyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide
SMILESCOc1ccc(C2=NCC(=O)N(CC(=O)NCc3ccco3)c3sc4c(c32)CCCC4)cc1
InChIInChI=1S/C25H25N3O4S/c1-31-17-10-8-16(9-11-17)24-23-19-6-2-3-7-20(19)33-25(23)28(22(30)14-27-24)15-21(29)26-13-18-5-4-12-32-18/h4-5,8-12H,2-3,6-7,13-15H2,1H3,(H,26,29)
InChIKeyBBRMZNLNAYEYFR-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.73
Rot. Bonds6

About N-(furan-2-ylmethyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide

N-(furan-2-ylmethyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide (PubChem CID 656271) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide
PubChem CID656271
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC NameN-(furan-2-ylmethyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide
SMILESCOc1ccc(C2=NCC(=O)N(CC(=O)NCc3ccco3)c3sc4c(c32)CCCC4)cc1
InChIInChI=1S/C25H25N3O4S/c1-31-17-10-8-16(9-11-17)24-23-19-6-2-3-7-20(19)33-25(23)28(22(30)14-27-24)15-21(29)26-13-18-5-4-12-32-18/h4-5,8-12H,2-3,6-7,13-15H2,1H3,(H,26,29)
InChIKeyBBRMZNLNAYEYFR-UHFFFAOYSA-N
XLogP3.73
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(furan-2-ylmethyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide (CID 656271) is N-(furan-2-ylmethyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide is COc1ccc(C2=NCC(=O)N(CC(=O)NCc3ccco3)c3sc4c(c32)CCCC4)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide?
The InChIKey is BBRMZNLNAYEYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-31-17-10-8-16(9-11-17)24-23-19-6-2-3-7-20(19)33-25(23)28(22(30)14-27-24)15-21(29)26-13-18-5-4-12-32-18/h4-5,8-12H,2-3,6-7,13-15H2,1H3,(H,26,29).
What are the key properties of N-(furan-2-ylmethyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide?
N-(furan-2-ylmethyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide has a molecular weight of 463.56 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[5-(4-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide is sourced from PubChem (CID 656271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).