1-(1H-pyrrol-2-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone

C16H15N3OS2 — CID 112783305

IUPAC1-(1H-pyrrol-2-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone
SMILESO=C(CSc1ncnc2sc3c(c12)CCCC3)c1ccc[nH]1
InChIInChI=1S/C16H15N3OS2/c20-12(11-5-3-7-17-11)8-21-15-14-10-4-1-2-6-13(10)22-16(14)19-9-18-15/h3,5,7,9,17H,1-2,4,6,8H2
InChIKeyQUFXCTWIJNHVOG-UHFFFAOYSA-N
MW329.45 g/mol
LogP3.87
Rot. Bonds4

About 1-(1H-pyrrol-2-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone

1-(1H-pyrrol-2-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone (PubChem CID 112783305) has the molecular formula C16H15N3OS2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 1-(1H-pyrrol-2-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(1H-pyrrol-2-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone
PubChem CID112783305
Molecular FormulaC16H15N3OS2
Molecular Weight329.45 g/mol
Exact Mass329.07
IUPAC Name1-(1H-pyrrol-2-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone
SMILESO=C(CSc1ncnc2sc3c(c12)CCCC3)c1ccc[nH]1
InChIInChI=1S/C16H15N3OS2/c20-12(11-5-3-7-17-11)8-21-15-14-10-4-1-2-6-13(10)22-16(14)19-9-18-15/h3,5,7,9,17H,1-2,4,6,8H2
InChIKeyQUFXCTWIJNHVOG-UHFFFAOYSA-N
XLogP3.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-phenoxyphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)ethanone
CID 2241599
N-[(2-fluorophenyl)methyl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 8577592
1-(2-methoxyphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
CID 7886639
N-[2-(4-fluorophenyl)ethyl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 7886182
3,3-dimethyl-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)butan-2-one
CID 4811977
N-benzyl-N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 7886472
N-[(2S)-2-phenylpropyl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 7886240
3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanoic acid
CID 793585
1-piperidin-1-yl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
CID 2942832
2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 7886250
1-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]pyrrolidin-2-one
CID 7886314
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone
CID 1144529

Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrrol-2-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone?
The IUPAC name of 1-(1H-pyrrol-2-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone (CID 112783305) is 1-(1H-pyrrol-2-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(1H-pyrrol-2-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone?
The canonical SMILES for 1-(1H-pyrrol-2-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone is O=C(CSc1ncnc2sc3c(c12)CCCC3)c1ccc[nH]1.
What is the InChIKey of 1-(1H-pyrrol-2-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone?
The InChIKey is QUFXCTWIJNHVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS2/c20-12(11-5-3-7-17-11)8-21-15-14-10-4-1-2-6-13(10)22-16(14)19-9-18-15/h3,5,7,9,17H,1-2,4,6,8H2.
What are the key properties of 1-(1H-pyrrol-2-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone?
1-(1H-pyrrol-2-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone has a molecular weight of 329.45 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrrol-2-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone is sourced from PubChem (CID 112783305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).