2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide

C27H23N5O4S3 — CID 23913318

IUPAC2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
SMILESCc1cc(C)cc(-n2c(SCC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)nc3sc4c(c3c2=O)CCCC4)c1
InChIInChI=1S/C27H23N5O4S3/c1-14-9-15(2)11-17(10-14)31-25(34)23-18-5-3-4-6-20(18)38-24(23)30-27(31)37-13-22(33)29-26-28-19-8-7-16(32(35)36)12-21(19)39-26/h7-12H,3-6,13H2,1-2H3,(H,28,29,33)
InChIKeyFDHHQDORLYYUGI-UHFFFAOYSA-N
MW577.71 g/mol
LogP6.19
Rot. Bonds6

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

2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 23913318) has the molecular formula C27H23N5O4S3 and a molecular weight of 577.71 g/mol. Its IUPAC name is 2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
PubChem CID23913318
Molecular FormulaC27H23N5O4S3
Molecular Weight577.71 g/mol
Exact Mass577.09
IUPAC Name2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
SMILESCc1cc(C)cc(-n2c(SCC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)nc3sc4c(c3c2=O)CCCC4)c1
InChIInChI=1S/C27H23N5O4S3/c1-14-9-15(2)11-17(10-14)31-25(34)23-18-5-3-4-6-20(18)38-24(23)30-27(31)37-13-22(33)29-26-28-19-8-7-16(32(35)36)12-21(19)39-26/h7-12H,3-6,13H2,1-2H3,(H,28,29,33)
InChIKeyFDHHQDORLYYUGI-UHFFFAOYSA-N
XLogP6.19
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.71
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide (CID 23913318) is 2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide is Cc1cc(C)cc(-n2c(SCC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)nc3sc4c(c3c2=O)CCCC4)c1.
What is the InChIKey of 2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is FDHHQDORLYYUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O4S3/c1-14-9-15(2)11-17(10-14)31-25(34)23-18-5-3-4-6-20(18)38-24(23)30-27(31)37-13-22(33)29-26-28-19-8-7-16(32(35)36)12-21(19)39-26/h7-12H,3-6,13H2,1-2H3,(H,28,29,33).
What are the key properties of 2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?
2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 577.71 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 23913318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).