(2S)-N-(2-fluorophenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide

C20H20FN3OS2 — CID 7558247

IUPAC(2S)-N-(2-fluorophenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide
SMILESCc1nc(S[C@@H](C)C(=O)Nc2ccccc2F)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C20H20FN3OS2/c1-11(18(25)24-15-9-5-4-8-14(15)21)26-19-17-13-7-3-6-10-16(13)27-20(17)23-12(2)22-19/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,24,25)/t11-/m0/s1
InChIKeyMHEMNZGJEQBKFC-NSHDSACASA-N
MW401.53 g/mol
LogP5.14
Rot. Bonds4

About (2S)-N-(2-fluorophenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide

(2S)-N-(2-fluorophenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide (PubChem CID 7558247) has the molecular formula C20H20FN3OS2 and a molecular weight of 401.53 g/mol. Its IUPAC name is (2S)-N-(2-fluorophenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-fluorophenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide
PubChem CID7558247
Molecular FormulaC20H20FN3OS2
Molecular Weight401.53 g/mol
Exact Mass401.10
IUPAC Name(2S)-N-(2-fluorophenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide
SMILESCc1nc(S[C@@H](C)C(=O)Nc2ccccc2F)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C20H20FN3OS2/c1-11(18(25)24-15-9-5-4-8-14(15)21)26-19-17-13-7-3-6-10-16(13)27-20(17)23-12(2)22-19/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,24,25)/t11-/m0/s1
InChIKeyMHEMNZGJEQBKFC-NSHDSACASA-N
XLogP5.14
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
CID 3994544
(2R)-N-(2-fluorophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 2491383
methyl (2S)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanoate
CID 7887759
methyl (2R)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanoate
CID 7887761
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide
CID 41100903
(2S)-N-benzyl-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide
CID 7906068
N-cyclohexyl-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide
CID 42902384
(2S)-N-[(4-methoxyphenyl)methyl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide
CID 7887996
(2R)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide
CID 7888067
(2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide
CID 7887828
2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 7888226
(2R)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7558253

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-fluorophenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(2-fluorophenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide (CID 7558247) is (2S)-N-(2-fluorophenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(2-fluorophenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(2-fluorophenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide is Cc1nc(S[C@@H](C)C(=O)Nc2ccccc2F)c2c3c(sc2n1)CCCC3.
What is the InChIKey of (2S)-N-(2-fluorophenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide?
The InChIKey is MHEMNZGJEQBKFC-NSHDSACASA-N. The full InChI is InChI=1S/C20H20FN3OS2/c1-11(18(25)24-15-9-5-4-8-14(15)21)26-19-17-13-7-3-6-10-16(13)27-20(17)23-12(2)22-19/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,24,25)/t11-/m0/s1.
What are the key properties of (2S)-N-(2-fluorophenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide?
(2S)-N-(2-fluorophenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide has a molecular weight of 401.53 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-fluorophenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide is sourced from PubChem (CID 7558247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).