(5-ethylthiophen-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone

C16H18N2OS — CID 115311250

IUPAC(5-ethylthiophen-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
SMILESCCc1ccc(C(=O)N2CCCNc3ccccc32)s1
InChIInChI=1S/C16H18N2OS/c1-2-12-8-9-15(20-12)16(19)18-11-5-10-17-13-6-3-4-7-14(13)18/h3-4,6-9,17H,2,5,10-11H2,1H3
InChIKeyJMCKIURRPZOLBB-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.77
Rot. Bonds2

About (5-ethylthiophen-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone

(5-ethylthiophen-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (PubChem CID 115311250) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is (5-ethylthiophen-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.

Molecular Properties

Compound Name(5-ethylthiophen-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
PubChem CID115311250
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name(5-ethylthiophen-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
SMILESCCc1ccc(C(=O)N2CCCNc3ccccc32)s1
InChIInChI=1S/C16H18N2OS/c1-2-12-8-9-15(20-12)16(19)18-11-5-10-17-13-6-3-4-7-14(13)18/h3-4,6-9,17H,2,5,10-11H2,1H3
InChIKeyJMCKIURRPZOLBB-UHFFFAOYSA-N
XLogP3.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-ethylthiadiazol-5-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311120
(2-methylfuran-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64852371
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 12858798
(5-methyl-1,2-oxazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311248
(2,5-dibromothiophen-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 107963722
cyclopropyl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64851401
(4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311188
(2,3-dimethylphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64851593
(5-propyl-1H-1,2,4-triazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311107
1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(1,2,5-thiadiazol-3-yl)methanone
CID 113284123
(2-methyl-3-pyridinyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311089
4-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentan-1-one
CID 64851404

Frequently Asked Questions

What is the IUPAC name of (5-ethylthiophen-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The IUPAC name of (5-ethylthiophen-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (CID 115311250) is (5-ethylthiophen-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.
What is the SMILES notation for (5-ethylthiophen-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The canonical SMILES for (5-ethylthiophen-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is CCc1ccc(C(=O)N2CCCNc3ccccc32)s1.
What is the InChIKey of (5-ethylthiophen-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The InChIKey is JMCKIURRPZOLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-2-12-8-9-15(20-12)16(19)18-11-5-10-17-13-6-3-4-7-14(13)18/h3-4,6-9,17H,2,5,10-11H2,1H3.
What are the key properties of (5-ethylthiophen-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
(5-ethylthiophen-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone has a molecular weight of 286.40 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethylthiophen-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is sourced from PubChem (CID 115311250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).