2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetamide

C18H18N4OS — CID 17425511

IUPAC2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetamide
SMILESNC(=O)C(Nc1ncnc2sc3c(c12)CCCC3)c1ccccc1
InChIInChI=1S/C18H18N4OS/c19-16(23)15(11-6-2-1-3-7-11)22-17-14-12-8-4-5-9-13(12)24-18(14)21-10-20-17/h1-3,6-7,10,15H,4-5,8-9H2,(H2,19,23)(H,20,21,22)
InChIKeyCDYPHQUMZHZWHE-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.21
Rot. Bonds4

About 2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetamide

2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetamide (PubChem CID 17425511) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetamide.

Molecular Properties

Compound Name2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetamide
PubChem CID17425511
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetamide
SMILESNC(=O)C(Nc1ncnc2sc3c(c12)CCCC3)c1ccccc1
InChIInChI=1S/C18H18N4OS/c19-16(23)15(11-6-2-1-3-7-11)22-17-14-12-8-4-5-9-13(12)24-18(14)21-10-20-17/h1-3,6-7,10,15H,4-5,8-9H2,(H2,19,23)(H,20,21,22)
InChIKeyCDYPHQUMZHZWHE-UHFFFAOYSA-N
XLogP3.21
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 59322729
(1R)-1-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethanol
CID 2576158
(2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid
CID 919487
(2S,3S)-3-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butanoic acid
CID 930203
N-[(1R)-1-phenyl-2-(2H-tetrazol-5-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 59322592
(2S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoic acid
CID 705338
3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoic acid
CID 3757637
4-[(1R,2S)-1-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propyl]phenol
CID 9110500
2,2-dimethyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propanamide
CID 60507853
methyl (2S)-2-[[11-[(E)-4-methylpent-2-enoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetate
CID 143991617
4-amino-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide
CID 10569093
(2S)-2-[(4-but-2-ynoyl-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-2-phenylacetic acid
CID 59322738

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetamide?
The IUPAC name of 2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetamide (CID 17425511) is 2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetamide.
What is the SMILES notation for 2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetamide?
The canonical SMILES for 2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetamide is NC(=O)C(Nc1ncnc2sc3c(c12)CCCC3)c1ccccc1.
What is the InChIKey of 2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetamide?
The InChIKey is CDYPHQUMZHZWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c19-16(23)15(11-6-2-1-3-7-11)22-17-14-12-8-4-5-9-13(12)24-18(14)21-10-20-17/h1-3,6-7,10,15H,4-5,8-9H2,(H2,19,23)(H,20,21,22).
What are the key properties of 2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetamide?
2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetamide has a molecular weight of 338.44 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetamide is sourced from PubChem (CID 17425511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).