[4-(2-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone

C27H34N4O3S — CID 42799592

IUPAC[4-(2-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
SMILESCCCCc1nc(N2CCN(C(=O)c3ccc(OC)cc3OC)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C27H34N4O3S/c1-4-5-10-23-28-25(24-20-8-6-7-9-22(20)35-26(24)29-23)30-13-15-31(16-14-30)27(32)19-12-11-18(33-2)17-21(19)34-3/h11-12,17H,4-10,13-16H2,1-3H3
InChIKeyMQJQMPNFDAYMFL-UHFFFAOYSA-N
MW494.66 g/mol
LogP4.89
Rot. Bonds7

About [4-(2-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone

[4-(2-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone (PubChem CID 42799592) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is [4-(2-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
PubChem CID42799592
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC Name[4-(2-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
SMILESCCCCc1nc(N2CCN(C(=O)c3ccc(OC)cc3OC)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C27H34N4O3S/c1-4-5-10-23-28-25(24-20-8-6-7-9-22(20)35-26(24)29-23)30-13-15-31(16-14-30)27(32)19-12-11-18(33-2)17-21(19)34-3/h11-12,17H,4-10,13-16H2,1-3H3
InChIKeyMQJQMPNFDAYMFL-UHFFFAOYSA-N
XLogP4.89
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-bromophenyl)-[4-(2-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42799594
(3-bromophenyl)-[4-(5-butyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]methanone
CID 42803424
[4-(5-butyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 42803420
(2,4-dimethoxyphenyl)-[4-[7-methyl-2-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42799663
1-[4-(5-butyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]butan-1-one
CID 42803411
[4-(2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 42799666
[4-(2-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 93117903
2-(4-chlorophenoxy)-1-[4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 42799579
cyclopropyl-[4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 23903826
[4-[5-[(2R)-butan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperazin-1-yl]-(4-butoxyphenyl)methanone
CID 93122735
[4-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 42799482
(3-chlorophenyl)-[4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42799534

Frequently Asked Questions

What is the IUPAC name of [4-(2-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone?
The IUPAC name of [4-(2-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone (CID 42799592) is [4-(2-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-(2-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone?
The canonical SMILES for [4-(2-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone is CCCCc1nc(N2CCN(C(=O)c3ccc(OC)cc3OC)CC2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of [4-(2-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone?
The InChIKey is MQJQMPNFDAYMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-4-5-10-23-28-25(24-20-8-6-7-9-22(20)35-26(24)29-23)30-13-15-31(16-14-30)27(32)19-12-11-18(33-2)17-21(19)34-3/h11-12,17H,4-10,13-16H2,1-3H3.
What are the key properties of [4-(2-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone?
[4-(2-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone has a molecular weight of 494.66 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 42799592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).