2-chloro-1-[4-[(7S)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

C19H25ClN4OS — CID 1466508

IUPAC2-chloro-1-[4-[(7S)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCCc1nc(N2CCN(C(=O)CCl)CC2)c2c3c(sc2n1)C[C@@H](C)CC3
InChIInChI=1S/C19H25ClN4OS/c1-3-15-21-18(24-8-6-23(7-9-24)16(25)11-20)17-13-5-4-12(2)10-14(13)26-19(17)22-15/h12H,3-11H2,1-2H3/t12-/m0/s1
InChIKeyBOUWNGNDHMQJOU-LBPRGKRZSA-N
MW392.96 g/mol
LogP3.27
Rot. Bonds3

About 2-chloro-1-[4-[(7S)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

2-chloro-1-[4-[(7S)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 1466508) has the molecular formula C19H25ClN4OS and a molecular weight of 392.96 g/mol. Its IUPAC name is 2-chloro-1-[4-[(7S)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-[(7S)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID1466508
Molecular FormulaC19H25ClN4OS
Molecular Weight392.96 g/mol
Exact Mass392.14
IUPAC Name2-chloro-1-[4-[(7S)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCCc1nc(N2CCN(C(=O)CCl)CC2)c2c3c(sc2n1)C[C@@H](C)CC3
InChIInChI=1S/C19H25ClN4OS/c1-3-15-21-18(24-8-6-23(7-9-24)16(25)11-20)17-13-5-4-12(2)10-14(13)26-19(17)22-15/h12H,3-11H2,1-2H3/t12-/m0/s1
InChIKeyBOUWNGNDHMQJOU-LBPRGKRZSA-N
XLogP3.27
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.96
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[4-[(7R)-7-methyl-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 93118160
cyclopropyl-[4-(2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 3192990
1-[4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloroethanone
CID 93117936
1-[4-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 93118064
1-[4-[(7S)-2-tert-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 1463171
[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1466513
2-[2-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 98102207
2-[2-[4-[(7S)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 98102209
2-chloro-1-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 42799781
(2R)-1-[4-[(7R)-2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloropropan-1-one
CID 93118226
(2R)-1-[4-[(7S)-2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloropropan-1-one
CID 93118227
1-[4-[(7S)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 93117947

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[(7S)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-[(7S)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 1466508) is 2-chloro-1-[4-[(7S)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-[(7S)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-[(7S)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is CCc1nc(N2CCN(C(=O)CCl)CC2)c2c3c(sc2n1)C[C@@H](C)CC3.
What is the InChIKey of 2-chloro-1-[4-[(7S)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is BOUWNGNDHMQJOU-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H25ClN4OS/c1-3-15-21-18(24-8-6-23(7-9-24)16(25)11-20)17-13-5-4-12(2)10-14(13)26-19(17)22-15/h12H,3-11H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-chloro-1-[4-[(7S)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-chloro-1-[4-[(7S)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 392.96 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[(7S)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 1466508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).