2-(3,4-dihydro-2H-thiochromen-6-yl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone

C20H23N3O2S — CID 110815708

IUPAC2-(3,4-dihydro-2H-thiochromen-6-yl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)CCCS2)N1CCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C20H23N3O2S/c24-19(14-15-5-6-18-16(13-15)3-2-12-26-18)22-8-10-23(11-9-22)20(25)17-4-1-7-21-17/h1,4-7,13,21H,2-3,8-12,14H2
InChIKeyGTTOCRIPALLCLE-UHFFFAOYSA-N
MW369.49 g/mol
LogP2.58
Rot. Bonds3

About 2-(3,4-dihydro-2H-thiochromen-6-yl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone

2-(3,4-dihydro-2H-thiochromen-6-yl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 110815708) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-thiochromen-6-yl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-thiochromen-6-yl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID110815708
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name2-(3,4-dihydro-2H-thiochromen-6-yl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)CCCS2)N1CCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C20H23N3O2S/c24-19(14-15-5-6-18-16(13-15)3-2-12-26-18)22-8-10-23(11-9-22)20(25)17-4-1-7-21-17/h1,4-7,13,21H,2-3,8-12,14H2
InChIKeyGTTOCRIPALLCLE-UHFFFAOYSA-N
XLogP2.58
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanone
CID 110805699
1-[4-[2-(3,4-dihydro-2H-thiochromen-6-yl)acetyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110804073
1-[4-[2-(3,4-dihydro-2H-thiochromen-6-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110806174
2-(3-fluorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809742
2-(3-chlorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809768
1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone
CID 110815666
3,3-dimethyl-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]butan-1-one
CID 110803998
1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)piperazin-1-yl]ethanone
CID 110766649
ethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)acetate
CID 116932100
2-(5-chlorothiophen-2-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110816949
2-(3,4-dihydro-2H-thiochromen-6-ylmethyl)prop-2-enoic acid
CID 116866278
1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepan-1-yl]pentan-1-one
CID 110806760

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-thiochromen-6-yl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dihydro-2H-thiochromen-6-yl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone (CID 110815708) is 2-(3,4-dihydro-2H-thiochromen-6-yl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dihydro-2H-thiochromen-6-yl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dihydro-2H-thiochromen-6-yl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone is O=C(Cc1ccc2c(c1)CCCS2)N1CCN(C(=O)c2ccc[nH]2)CC1.
What is the InChIKey of 2-(3,4-dihydro-2H-thiochromen-6-yl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is GTTOCRIPALLCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c24-19(14-15-5-6-18-16(13-15)3-2-12-26-18)22-8-10-23(11-9-22)20(25)17-4-1-7-21-17/h1,4-7,13,21H,2-3,8-12,14H2.
What are the key properties of 2-(3,4-dihydro-2H-thiochromen-6-yl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone?
2-(3,4-dihydro-2H-thiochromen-6-yl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 369.49 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-thiochromen-6-yl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 110815708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).