N-(1,3-benzothiazol-2-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

C18H18N4O2S3 — CID 3238257

IUPACN-(1,3-benzothiazol-2-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2nc3ccccc3s2)nc2c(c1=O)SC(C)C2
InChIInChI=1S/C18H18N4O2S3/c1-3-22-16(24)15-12(8-10(2)26-15)20-18(22)25-9-14(23)21-17-19-11-6-4-5-7-13(11)27-17/h4-7,10H,3,8-9H2,1-2H3,(H,19,21,23)
InChIKeyKKZLEXSDWASNTK-UHFFFAOYSA-N
MW418.57 g/mol
LogP3.64
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 3238257) has the molecular formula C18H18N4O2S3 and a molecular weight of 418.57 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID3238257
Molecular FormulaC18H18N4O2S3
Molecular Weight418.57 g/mol
Exact Mass418.06
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2nc3ccccc3s2)nc2c(c1=O)SC(C)C2
InChIInChI=1S/C18H18N4O2S3/c1-3-22-16(24)15-12(8-10(2)26-15)20-18(22)25-9-14(23)21-17-19-11-6-4-5-7-13(11)27-17/h4-7,10H,3,8-9H2,1-2H3,(H,19,21,23)
InChIKeyKKZLEXSDWASNTK-UHFFFAOYSA-N
XLogP3.64
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 3238257) is N-(1,3-benzothiazol-2-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is CCn1c(SCC(=O)Nc2nc3ccccc3s2)nc2c(c1=O)SC(C)C2.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is KKZLEXSDWASNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S3/c1-3-22-16(24)15-12(8-10(2)26-15)20-18(22)25-9-14(23)21-17-19-11-6-4-5-7-13(11)27-17/h4-7,10H,3,8-9H2,1-2H3,(H,19,21,23).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 418.57 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 3238257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).