(2S)-2-[6-ethyl-3-(3-methoxypropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide

C15H21N3O3S2 — CID 7739689

IUPAC(2S)-2-[6-ethyl-3-(3-methoxypropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
SMILESCCc1cc2c(=O)n(CCCOC)c(S[C@@H](C)C(N)=O)nc2s1
InChIInChI=1S/C15H21N3O3S2/c1-4-10-8-11-13(23-10)17-15(22-9(2)12(16)19)18(14(11)20)6-5-7-21-3/h8-9H,4-7H2,1-3H3,(H2,16,19)/t9-/m0/s1
InChIKeyKVLMEHQKMDVBSP-VIFPVBQESA-N
MW355.49 g/mol
LogP2.02
Rot. Bonds8

About (2S)-2-[6-ethyl-3-(3-methoxypropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide

(2S)-2-[6-ethyl-3-(3-methoxypropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 7739689) has the molecular formula C15H21N3O3S2 and a molecular weight of 355.49 g/mol. Its IUPAC name is (2S)-2-[6-ethyl-3-(3-methoxypropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-2-[6-ethyl-3-(3-methoxypropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
PubChem CID7739689
Molecular FormulaC15H21N3O3S2
Molecular Weight355.49 g/mol
Exact Mass355.10
IUPAC Name(2S)-2-[6-ethyl-3-(3-methoxypropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
SMILESCCc1cc2c(=O)n(CCCOC)c(S[C@@H](C)C(N)=O)nc2s1
InChIInChI=1S/C15H21N3O3S2/c1-4-10-8-11-13(23-10)17-15(22-9(2)12(16)19)18(14(11)20)6-5-7-21-3/h8-9H,4-7H2,1-3H3,(H2,16,19)/t9-/m0/s1
InChIKeyKVLMEHQKMDVBSP-VIFPVBQESA-N
XLogP2.02
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-cyclohexyl-2-[6-ethyl-3-(3-methoxypropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 42159283
6-ethyl-3-(3-methoxypropyl)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 42947946
N-carbamoyl-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 3954942
N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)-2-[6-ethyl-3-(3-methoxypropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 24979978
(2R)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenylpropanamide
CID 2514569
2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46624504
methyl 3-[2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
CID 7644775
2-(6-ethyl-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetic acid
CID 7174412
(2S)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 40950327
N-cyclopentyl-2-[6-ethyl-3-(3-methylbutyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 41035341
3-benzyl-6-ethyl-4-oxothieno[2,3-d]pyrimidine-2-carboxamide
CID 6421611
2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 7803407

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-ethyl-3-(3-methoxypropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-2-[6-ethyl-3-(3-methoxypropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide (CID 7739689) is (2S)-2-[6-ethyl-3-(3-methoxypropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-2-[6-ethyl-3-(3-methoxypropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-2-[6-ethyl-3-(3-methoxypropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide is CCc1cc2c(=O)n(CCCOC)c(S[C@@H](C)C(N)=O)nc2s1.
What is the InChIKey of (2S)-2-[6-ethyl-3-(3-methoxypropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is KVLMEHQKMDVBSP-VIFPVBQESA-N. The full InChI is InChI=1S/C15H21N3O3S2/c1-4-10-8-11-13(23-10)17-15(22-9(2)12(16)19)18(14(11)20)6-5-7-21-3/h8-9H,4-7H2,1-3H3,(H2,16,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[6-ethyl-3-(3-methoxypropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
(2S)-2-[6-ethyl-3-(3-methoxypropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 355.49 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-ethyl-3-(3-methoxypropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 7739689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).