2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide

C17H17N3O2S3 — CID 3153403

IUPAC2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCc1cccs1
InChIInChI=1S/C17H17N3O2S3/c21-13(18-8-10-4-3-7-23-10)9-24-17-19-15(22)14-11-5-1-2-6-12(11)25-16(14)20-17/h3-4,7H,1-2,5-6,8-9H2,(H,18,21)(H,19,20,22)
InChIKeyUOUBMYVNOLHYII-UHFFFAOYSA-N
MW391.54 g/mol
LogP3.33
Rot. Bonds5

About 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide

2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3153403) has the molecular formula C17H17N3O2S3 and a molecular weight of 391.54 g/mol. Its IUPAC name is 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID3153403
Molecular FormulaC17H17N3O2S3
Molecular Weight391.54 g/mol
Exact Mass391.05
IUPAC Name2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCc1cccs1
InChIInChI=1S/C17H17N3O2S3/c21-13(18-8-10-4-3-7-23-10)9-24-17-19-15(22)14-11-5-1-2-6-12(11)25-16(14)20-17/h3-4,7H,1-2,5-6,8-9H2,(H,18,21)(H,19,20,22)
InChIKeyUOUBMYVNOLHYII-UHFFFAOYSA-N
XLogP3.33
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (CID 3153403) is 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCc1cccs1.
What is the InChIKey of 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is UOUBMYVNOLHYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S3/c21-13(18-8-10-4-3-7-23-10)9-24-17-19-15(22)14-11-5-1-2-6-12(11)25-16(14)20-17/h3-4,7H,1-2,5-6,8-9H2,(H,18,21)(H,19,20,22).
What are the key properties of 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 391.54 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3153403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).