2-[(1S)-1-(3-chloro-4-methoxyanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C17H18ClN3O2S — CID 25493096

IUPAC2-[(1S)-1-(3-chloro-4-methoxyanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(N[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1Cl
InChIInChI=1S/C17H18ClN3O2S/c1-8-10(3)24-17-14(8)16(22)20-15(21-17)9(2)19-11-5-6-13(23-4)12(18)7-11/h5-7,9,19H,1-4H3,(H,20,21,22)/t9-/m0/s1
InChIKeyGFINSWPZUGKEIC-VIFPVBQESA-N
MW363.87 g/mol
LogP4.44
Rot. Bonds4

About 2-[(1S)-1-(3-chloro-4-methoxyanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(1S)-1-(3-chloro-4-methoxyanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 25493096) has the molecular formula C17H18ClN3O2S and a molecular weight of 363.87 g/mol. Its IUPAC name is 2-[(1S)-1-(3-chloro-4-methoxyanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-(3-chloro-4-methoxyanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID25493096
Molecular FormulaC17H18ClN3O2S
Molecular Weight363.87 g/mol
Exact Mass363.08
IUPAC Name2-[(1S)-1-(3-chloro-4-methoxyanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(N[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1Cl
InChIInChI=1S/C17H18ClN3O2S/c1-8-10(3)24-17-14(8)16(22)20-15(21-17)9(2)19-11-5-6-13(23-4)12(18)7-11/h5-7,9,19H,1-4H3,(H,20,21,22)/t9-/m0/s1
InChIKeyGFINSWPZUGKEIC-VIFPVBQESA-N
XLogP4.44
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5,6-dimethyl-2-[(1R)-1-(4-propan-2-ylanilino)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 25329673
2-[(1R)-1-(4-cyclobutyloxy-3-fluoroanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 99813700
2-[(1R)-1-(2,3-dihydro-1H-inden-5-ylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 31392677
N-[3-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenyl]-2-methoxypropanamide
CID 60590637
5-[[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]-2-ethoxy-N,N-dimethylbenzenesulfonamide
CID 25473491
2-[(1S)-1-[4-[(2S)-butan-2-yl]anilino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 25353918
2-[(1R)-1-[4-[(2R)-butan-2-yl]anilino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 25353920
5,6-dimethyl-2-[(1R)-1-[4-(2-methyl-1,3-thiazol-4-yl)anilino]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 94447538
2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenoxy]benzonitrile
CID 47486377
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 3,4-dimethoxybenzoate
CID 16525009
3-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxyaniline
CID 43103753
5,6-dimethyl-2-[(1R)-1-(2-phenylsulfanylanilino)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2546403

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(3-chloro-4-methoxyanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(1S)-1-(3-chloro-4-methoxyanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 25493096) is 2-[(1S)-1-(3-chloro-4-methoxyanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1S)-1-(3-chloro-4-methoxyanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1S)-1-(3-chloro-4-methoxyanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(N[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1Cl.
What is the InChIKey of 2-[(1S)-1-(3-chloro-4-methoxyanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is GFINSWPZUGKEIC-VIFPVBQESA-N. The full InChI is InChI=1S/C17H18ClN3O2S/c1-8-10(3)24-17-14(8)16(22)20-15(21-17)9(2)19-11-5-6-13(23-4)12(18)7-11/h5-7,9,19H,1-4H3,(H,20,21,22)/t9-/m0/s1.
What are the key properties of 2-[(1S)-1-(3-chloro-4-methoxyanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(1S)-1-(3-chloro-4-methoxyanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 363.87 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(3-chloro-4-methoxyanilino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 25493096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).