N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

C17H19N5O2S3 — CID 26881303

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
SMILESCCc1nnc(NC(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)s1
InChIInChI=1S/C17H19N5O2S3/c1-2-13-21-22-17(27-13)20-12(23)8-25-7-11-18-15(24)14-9-5-3-4-6-10(9)26-16(14)19-11/h2-8H2,1H3,(H,18,19,24)(H,20,22,23)
InChIKeyVXMWCYBRFJTWRF-UHFFFAOYSA-N
MW421.57 g/mol
LogP3.15
Rot. Bonds6

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

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (PubChem CID 26881303) has the molecular formula C17H19N5O2S3 and a molecular weight of 421.57 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
PubChem CID26881303
Molecular FormulaC17H19N5O2S3
Molecular Weight421.57 g/mol
Exact Mass421.07
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
SMILESCCc1nnc(NC(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)s1
InChIInChI=1S/C17H19N5O2S3/c1-2-13-21-22-17(27-13)20-12(23)8-25-7-11-18-15(24)14-9-5-3-4-6-10(9)26-16(14)19-11/h2-8H2,1H3,(H,18,19,24)(H,20,22,23)
InChIKeyVXMWCYBRFJTWRF-UHFFFAOYSA-N
XLogP3.15
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide with MolForge

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Related Compounds

N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 29411584
N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 55734252
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 55334076
N-(2-hydroxyethyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 78783496
(2R)-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoic acid
CID 119243664
N-(2-amino-2-methylpropyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide;hydrochloride
CID 119628909
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 55331971
N-(6-methyl-2-pyridinyl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 43016751
N-(2-butylpyrazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 55674398
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 26012226
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 24568661
N-(3-hydroxyphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 78783159

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (CID 26881303) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is CCc1nnc(NC(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The InChIKey is VXMWCYBRFJTWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S3/c1-2-13-21-22-17(27-13)20-12(23)8-25-7-11-18-15(24)14-9-5-3-4-6-10(9)26-16(14)19-11/h2-8H2,1H3,(H,18,19,24)(H,20,22,23).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide has a molecular weight of 421.57 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 26881303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).