(2S)-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H15FN4O2S — CID 25408489

IUPAC(2S)-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)[C@@H]1CN(c2ncnc3cc(-c4ccc(F)cc4)sc23)c2ccccc2O1
InChIInChI=1S/C21H15FN4O2S/c22-13-7-5-12(6-8-13)18-9-14-19(29-18)21(25-11-24-14)26-10-17(20(23)27)28-16-4-2-1-3-15(16)26/h1-9,11,17H,10H2,(H2,23,27)/t17-/m0/s1
InChIKeyQQRURBXIEXJNBB-KRWDZBQOSA-N
MW406.44 g/mol
LogP3.88
Rot. Bonds3

About (2S)-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 25408489) has the molecular formula C21H15FN4O2S and a molecular weight of 406.44 g/mol. Its IUPAC name is (2S)-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID25408489
Molecular FormulaC21H15FN4O2S
Molecular Weight406.44 g/mol
Exact Mass406.09
IUPAC Name(2S)-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)[C@@H]1CN(c2ncnc3cc(-c4ccc(F)cc4)sc23)c2ccccc2O1
InChIInChI=1S/C21H15FN4O2S/c22-13-7-5-12(6-8-13)18-9-14-19(29-18)21(25-11-24-14)26-10-17(20(23)27)28-16-4-2-1-3-15(16)26/h1-9,11,17H,10H2,(H2,23,27)/t17-/m0/s1
InChIKeyQQRURBXIEXJNBB-KRWDZBQOSA-N
XLogP3.88
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,4S)-1-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 11917449
(2S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9108435
(2S)-4-[2-(trifluoromethyl)quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9261782
4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-phenylthieno[3,2-d]pyrimidine
CID 44523935
N-[(1S)-1-(3-fluorophenyl)ethyl]-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 140640617
(2S)-4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 40797052
N-[4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]phenyl]benzamide
CID 73388461
2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 17459369
4-[3-[(4-fluorophenyl)methoxy]benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42886373
4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 43646805
methyl (2S)-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 9107349
N-benzyl-5-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35424416

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 25408489) is (2S)-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is NC(=O)[C@@H]1CN(c2ncnc3cc(-c4ccc(F)cc4)sc23)c2ccccc2O1.
What is the InChIKey of (2S)-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is QQRURBXIEXJNBB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H15FN4O2S/c22-13-7-5-12(6-8-13)18-9-14-19(29-18)21(25-11-24-14)26-10-17(20(23)27)28-16-4-2-1-3-15(16)26/h1-9,11,17H,10H2,(H2,23,27)/t17-/m0/s1.
What are the key properties of (2S)-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 406.44 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 25408489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).