2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-phenylethanone

C20H20N2OS2 — CID 1429527

IUPAC2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-phenylethanone
SMILESCc1nc(SCC(=O)c2ccccc2)c2c3c(sc2n1)C[C@@H](C)CC3
InChIInChI=1S/C20H20N2OS2/c1-12-8-9-15-17(10-12)25-20-18(15)19(21-13(2)22-20)24-11-16(23)14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3/t12-/m0/s1
InChIKeyDECJHNWAFFONSX-LBPRGKRZSA-N
MW368.53 g/mol
LogP5.10
Rot. Bonds4

About 2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-phenylethanone

2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-phenylethanone (PubChem CID 1429527) has the molecular formula C20H20N2OS2 and a molecular weight of 368.53 g/mol. Its IUPAC name is 2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-phenylethanone
PubChem CID1429527
Molecular FormulaC20H20N2OS2
Molecular Weight368.53 g/mol
Exact Mass368.10
IUPAC Name2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-phenylethanone
SMILESCc1nc(SCC(=O)c2ccccc2)c2c3c(sc2n1)C[C@@H](C)CC3
InChIInChI=1S/C20H20N2OS2/c1-12-8-9-15-17(10-12)25-20-18(15)19(21-13(2)22-20)24-11-16(23)14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3/t12-/m0/s1
InChIKeyDECJHNWAFFONSX-LBPRGKRZSA-N
XLogP5.10
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.53
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 1429578
ethyl 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 3200162
2-[[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 1429619
2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3200205
(7S)-2,7-dimethyl-4-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 858249
(7R)-7-methyl-2-phenacylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1241159
N-(3,5-dimethoxyphenyl)-2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 1429634
N-[4-[2-[[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]phenyl]acetamide
CID 1465351
N-(1,3-benzodioxol-5-yl)-2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 1429584
1-(4-chlorophenyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone
CID 1189825
2-[[2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid
CID 3200175
1-(2-fluorophenyl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone
CID 7637535

Frequently Asked Questions

What is the IUPAC name of 2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-phenylethanone (CID 1429527) is 2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-phenylethanone is Cc1nc(SCC(=O)c2ccccc2)c2c3c(sc2n1)C[C@@H](C)CC3.
What is the InChIKey of 2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-phenylethanone?
The InChIKey is DECJHNWAFFONSX-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20N2OS2/c1-12-8-9-15-17(10-12)25-20-18(15)19(21-13(2)22-20)24-11-16(23)14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-phenylethanone?
2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-phenylethanone has a molecular weight of 368.53 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 1429527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).