(2S)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide

C20H18N4OS2 — CID 7886340

IUPAC(2S)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
SMILESC[C@H](Sc1ncnc2sc3c(c12)CCCC3)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C20H18N4OS2/c1-12(18(25)24-14-6-4-5-13(9-14)10-21)26-19-17-15-7-2-3-8-16(15)27-20(17)23-11-22-19/h4-6,9,11-12H,2-3,7-8H2,1H3,(H,24,25)/t12-/m0/s1
InChIKeyWJCOKKGFPSPBAT-LBPRGKRZSA-N
MW394.53 g/mol
LogP4.56
Rot. Bonds4

About (2S)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide

(2S)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide (PubChem CID 7886340) has the molecular formula C20H18N4OS2 and a molecular weight of 394.53 g/mol. Its IUPAC name is (2S)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
PubChem CID7886340
Molecular FormulaC20H18N4OS2
Molecular Weight394.53 g/mol
Exact Mass394.09
IUPAC Name(2S)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
SMILESC[C@H](Sc1ncnc2sc3c(c12)CCCC3)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C20H18N4OS2/c1-12(18(25)24-14-6-4-5-13(9-14)10-21)26-19-17-15-7-2-3-8-16(15)27-20(17)23-11-22-19/h4-6,9,11-12H,2-3,7-8H2,1H3,(H,24,25)/t12-/m0/s1
InChIKeyWJCOKKGFPSPBAT-LBPRGKRZSA-N
XLogP4.56
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(4-cyanophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 7886834
N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 7790509
(2S)-N-(2-cyanophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 2603353
(2S)-N-(4-methylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 7886645
(2S)-N-(4-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 1093548
(2R)-N-(2-propan-2-ylpyrazol-3-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 7886161
N-cyclopropyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 78762956
(2R)-N-(methylcarbamoyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 7886380
(2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 7886167
N-(3-cyanophenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 7887774
1-(4-bromophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propan-1-one
CID 4837000
(2S)-N-(furan-2-ylmethyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 7886364

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide?
The IUPAC name of (2S)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide (CID 7886340) is (2S)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide.
What is the SMILES notation for (2S)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide?
The canonical SMILES for (2S)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide is C[C@H](Sc1ncnc2sc3c(c12)CCCC3)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of (2S)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide?
The InChIKey is WJCOKKGFPSPBAT-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18N4OS2/c1-12(18(25)24-14-6-4-5-13(9-14)10-21)26-19-17-15-7-2-3-8-16(15)27-20(17)23-11-22-19/h4-6,9,11-12H,2-3,7-8H2,1H3,(H,24,25)/t12-/m0/s1.
What are the key properties of (2S)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide?
(2S)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide has a molecular weight of 394.53 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide is sourced from PubChem (CID 7886340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).