5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide

C23H28N4O4S2 — CID 42792268

IUPAC5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide
SMILESCn1c(SCc2ccc(C(=O)NCCN3CCOCC3)o2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C23H28N4O4S2/c1-26-22(29)19-16-4-2-3-5-18(16)33-21(19)25-23(26)32-14-15-6-7-17(31-15)20(28)24-8-9-27-10-12-30-13-11-27/h6-7H,2-5,8-14H2,1H3,(H,24,28)
InChIKeyVPYAZYXHUMYAOQ-UHFFFAOYSA-N
MW488.64 g/mol
LogP2.82
Rot. Bonds7

About 5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide

5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide (PubChem CID 42792268) has the molecular formula C23H28N4O4S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide
PubChem CID42792268
Molecular FormulaC23H28N4O4S2
Molecular Weight488.64 g/mol
Exact Mass488.16
IUPAC Name5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide
SMILESCn1c(SCc2ccc(C(=O)NCCN3CCOCC3)o2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C23H28N4O4S2/c1-26-22(29)19-16-4-2-3-5-18(16)33-21(19)25-23(26)32-14-15-6-7-17(31-15)20(28)24-8-9-27-10-12-30-13-11-27/h6-7H,2-5,8-14H2,1H3,(H,24,28)
InChIKeyVPYAZYXHUMYAOQ-UHFFFAOYSA-N
XLogP2.82
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide with MolForge

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Related Compounds

5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 42792258
N-(1-benzylpiperidin-4-yl)-5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 42792267
2-[[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)furan-2-yl]methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42792270
2-[(4-fluorophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5005322
methyl 5-[[12-oxo-11-[[(2R)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanylmethyl]furan-2-carboxylate
CID 2560959
N-[2-(4-chlorophenyl)ethyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3874138
methyl 5-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 2668023
methyl 2-methyl-5-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]furan-3-carboxylate
CID 7739073
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 6915203
3-methyl-2-[(4-phenylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7169141
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid
CID 3135954
2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773819

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide?
The IUPAC name of 5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide (CID 42792268) is 5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide.
What is the SMILES notation for 5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide?
The canonical SMILES for 5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide is Cn1c(SCc2ccc(C(=O)NCCN3CCOCC3)o2)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide?
The InChIKey is VPYAZYXHUMYAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S2/c1-26-22(29)19-16-4-2-3-5-18(16)33-21(19)25-23(26)32-14-15-6-7-17(31-15)20(28)24-8-9-27-10-12-30-13-11-27/h6-7H,2-5,8-14H2,1H3,(H,24,28).
What are the key properties of 5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide?
5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide has a molecular weight of 488.64 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide is sourced from PubChem (CID 42792268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).