3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N,2-dimethylbenzamide

C21H24N4O3S2 — CID 55660554

IUPAC3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N,2-dimethylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)C(C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)c1C
InChIInChI=1S/C21H24N4O3S2/c1-10-12(3)30-21-17(10)20(28)24-16(25-21)9-29-13(4)18(26)23-15-8-6-7-14(11(15)2)19(27)22-5/h6-8,13H,9H2,1-5H3,(H,22,27)(H,23,26)(H,24,25,28)
InChIKeySBIVVLSVUPDSBE-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.53
Rot. Bonds6

About 3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N,2-dimethylbenzamide

3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N,2-dimethylbenzamide (PubChem CID 55660554) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N,2-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N,2-dimethylbenzamide
PubChem CID55660554
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC Name3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N,2-dimethylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)C(C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)c1C
InChIInChI=1S/C21H24N4O3S2/c1-10-12(3)30-21-17(10)20(28)24-16(25-21)9-29-13(4)18(26)23-15-8-6-7-14(11(15)2)19(27)22-5/h6-8,13H,9H2,1-5H3,(H,22,27)(H,23,26)(H,24,25,28)
InChIKeySBIVVLSVUPDSBE-UHFFFAOYSA-N
XLogP3.53
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-hydroxyphenyl)propanamide
CID 18126252
2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N-(2-methylpropyl)benzamide
CID 46543349
N-(2-aminophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 119422290
(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7588553
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 18106396
(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3-methylphenyl)propanamide
CID 7588569
N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2-methylbenzohydrazide
CID 46653030
N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2-hydroxybenzohydrazide
CID 18109114
(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-pyrazol-1-yl-3-pyridinyl)propanamide
CID 30885004
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 18231297
methyl N-[4-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]phenyl]carbamate
CID 55806002
(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)propanamide
CID 8743308

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N,2-dimethylbenzamide?
The IUPAC name of 3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N,2-dimethylbenzamide (CID 55660554) is 3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N,2-dimethylbenzamide.
What is the SMILES notation for 3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N,2-dimethylbenzamide?
The canonical SMILES for 3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N,2-dimethylbenzamide is CNC(=O)c1cccc(NC(=O)C(C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)c1C.
What is the InChIKey of 3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N,2-dimethylbenzamide?
The InChIKey is SBIVVLSVUPDSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-10-12(3)30-21-17(10)20(28)24-16(25-21)9-29-13(4)18(26)23-15-8-6-7-14(11(15)2)19(27)22-5/h6-8,13H,9H2,1-5H3,(H,22,27)(H,23,26)(H,24,25,28).
What are the key properties of 3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N,2-dimethylbenzamide?
3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N,2-dimethylbenzamide has a molecular weight of 444.58 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N,2-dimethylbenzamide is sourced from PubChem (CID 55660554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).