(2S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C17H16N4O2S — CID 9108435

IUPAC(2S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1sc2ncnc(N3C[C@@H](C(N)=O)Oc4ccccc43)c2c1C
InChIInChI=1S/C17H16N4O2S/c1-9-10(2)24-17-14(9)16(19-8-20-17)21-7-13(15(18)22)23-12-6-4-3-5-11(12)21/h3-6,8,13H,7H2,1-2H3,(H2,18,22)/t13-/m0/s1
InChIKeyQUIHIXOTZZQOAU-ZDUSSCGKSA-N
MW340.41 g/mol
LogP2.69
Rot. Bonds2

About (2S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 9108435) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is (2S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID9108435
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name(2S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1sc2ncnc(N3C[C@@H](C(N)=O)Oc4ccccc43)c2c1C
InChIInChI=1S/C17H16N4O2S/c1-9-10(2)24-17-14(9)16(19-8-20-17)21-7-13(15(18)22)23-12-6-4-3-5-11(12)21/h3-6,8,13H,7H2,1-2H3,(H2,18,22)/t13-/m0/s1
InChIKeyQUIHIXOTZZQOAU-ZDUSSCGKSA-N
XLogP2.69
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 9108435) is (2S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1sc2ncnc(N3C[C@@H](C(N)=O)Oc4ccccc43)c2c1C.
What is the InChIKey of (2S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is QUIHIXOTZZQOAU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-9-10(2)24-17-14(9)16(19-8-20-17)21-7-13(15(18)22)23-12-6-4-3-5-11(12)21/h3-6,8,13H,7H2,1-2H3,(H2,18,22)/t13-/m0/s1.
What are the key properties of (2S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 340.41 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 9108435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).