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

C21H31N3O3S2 — CID 42159283

IUPAC(2R)-N-cyclohexyl-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(=O)NC3CCCCC3)nc2s1
InChIInChI=1S/C21H31N3O3S2/c1-4-16-13-17-19(29-16)23-21(24(20(17)26)11-8-12-27-3)28-14(2)18(25)22-15-9-6-5-7-10-15/h13-15H,4-12H2,1-3H3,(H,22,25)/t14-/m1/s1
InChIKeyZQWUXBQCSCULQK-CQSZACIVSA-N
MW437.63 g/mol
LogP3.99
Rot. Bonds9

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

(2R)-N-cyclohexyl-2-[6-ethyl-3-(3-methoxypropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 42159283) has the molecular formula C21H31N3O3S2 and a molecular weight of 437.63 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[6-ethyl-3-(3-methoxypropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[6-ethyl-3-(3-methoxypropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
PubChem CID42159283
Molecular FormulaC21H31N3O3S2
Molecular Weight437.63 g/mol
Exact Mass437.18
IUPAC Name(2R)-N-cyclohexyl-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(=O)NC3CCCCC3)nc2s1
InChIInChI=1S/C21H31N3O3S2/c1-4-16-13-17-19(29-16)23-21(24(20(17)26)11-8-12-27-3)28-14(2)18(25)22-15-9-6-5-7-10-15/h13-15H,4-12H2,1-3H3,(H,22,25)/t14-/m1/s1
InChIKeyZQWUXBQCSCULQK-CQSZACIVSA-N
XLogP3.99
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 53.99
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

(2S)-2-[6-ethyl-3-(3-methoxypropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 7739689
(2R)-N-cycloheptyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8578602
N-cyclopentyl-2-[6-ethyl-3-(3-methylbutyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 41035341
(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide
CID 7798468
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-cyclohexyl-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78759545
(2R)-N-cyclopropyl-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 7168840
(2S)-N-cyclopentyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 9329750
(2R)-N-cyclohexyl-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide
CID 8674952
N-carbamoyl-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 3954942
N-cyclopropyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 24686290
methyl 2-[2-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 7647638

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[6-ethyl-3-(3-methoxypropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[6-ethyl-3-(3-methoxypropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide (CID 42159283) is (2R)-N-cyclohexyl-2-[6-ethyl-3-(3-methoxypropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[6-ethyl-3-(3-methoxypropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2R)-N-cyclohexyl-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(=O)NC3CCCCC3)nc2s1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[6-ethyl-3-(3-methoxypropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is ZQWUXBQCSCULQK-CQSZACIVSA-N. The full InChI is InChI=1S/C21H31N3O3S2/c1-4-16-13-17-19(29-16)23-21(24(20(17)26)11-8-12-27-3)28-14(2)18(25)22-15-9-6-5-7-10-15/h13-15H,4-12H2,1-3H3,(H,22,25)/t14-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[6-ethyl-3-(3-methoxypropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
(2R)-N-cyclohexyl-2-[6-ethyl-3-(3-methoxypropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 437.63 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[6-ethyl-3-(3-methoxypropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 42159283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).