1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

C16H19ClN2S — CID 79908301

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCC1CN(Cc2ccc(Cl)s2)c2ccccc2CN1
InChIInChI=1S/C16H19ClN2S/c1-2-13-10-19(11-14-7-8-16(17)20-14)15-6-4-3-5-12(15)9-18-13/h3-8,13,18H,2,9-11H2,1H3
InChIKeyFPIWGFFDDDHRNU-UHFFFAOYSA-N
MW306.86 g/mol
LogP4.29
Rot. Bonds3

About 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 79908301) has the molecular formula C16H19ClN2S and a molecular weight of 306.86 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID79908301
Molecular FormulaC16H19ClN2S
Molecular Weight306.86 g/mol
Exact Mass306.10
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCC1CN(Cc2ccc(Cl)s2)c2ccccc2CN1
InChIInChI=1S/C16H19ClN2S/c1-2-13-10-19(11-14-7-8-16(17)20-14)15-6-4-3-5-12(15)9-18-13/h3-8,13,18H,2,9-11H2,1H3
InChIKeyFPIWGFFDDDHRNU-UHFFFAOYSA-N
XLogP4.29
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.86
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromophenyl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79908034
1-[(5-chlorothiophen-2-yl)methyl]-5-ethyl-2,2-dimethylpiperazine
CID 64841778
3-propyl-1-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907109
3-methyl-1-(thiophen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907091
1-[(3-bromothiophen-2-yl)methyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907100
3-ethyl-1-pentan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 107888762
1-[(4-chlorophenyl)methyl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79015066
3-propyl-1-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907403
1-(3-methylbutyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907101
1-(2-cyclopropylethyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907406
1-hexyl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907717
1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperazine-2,6-dione
CID 66067652

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 79908301) is 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is CCC1CN(Cc2ccc(Cl)s2)c2ccccc2CN1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is FPIWGFFDDDHRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2S/c1-2-13-10-19(11-14-7-8-16(17)20-14)15-6-4-3-5-12(15)9-18-13/h3-8,13,18H,2,9-11H2,1H3.
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 306.86 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 79908301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).