5-amino-4-(3,4-dichlorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]oxythieno[2,3-d]pyrimidine-6-carboxamide

C16H14Cl2N4O3S — CID 57401316

IUPAC5-amino-4-(3,4-dichlorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]oxythieno[2,3-d]pyrimidine-6-carboxamide
SMILESC[C@H](CO)Oc1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(N)=O)sc2n1
InChIInChI=1S/C16H14Cl2N4O3S/c1-6(5-23)25-16-21-12(7-2-3-8(17)9(18)4-7)10-11(19)13(14(20)24)26-15(10)22-16/h2-4,6,23H,5,19H2,1H3,(H2,20,24)/t6-/m1/s1
InChIKeyFSEMWXQKDZZYOY-ZCFIWIBFSA-N
MW413.29 g/mol
LogP3.11
Rot. Bonds5

About 5-amino-4-(3,4-dichlorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]oxythieno[2,3-d]pyrimidine-6-carboxamide

5-amino-4-(3,4-dichlorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]oxythieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 57401316) has the molecular formula C16H14Cl2N4O3S and a molecular weight of 413.29 g/mol. Its IUPAC name is 5-amino-4-(3,4-dichlorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]oxythieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-4-(3,4-dichlorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]oxythieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID57401316
Molecular FormulaC16H14Cl2N4O3S
Molecular Weight413.29 g/mol
Exact Mass412.02
IUPAC Name5-amino-4-(3,4-dichlorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]oxythieno[2,3-d]pyrimidine-6-carboxamide
SMILESC[C@H](CO)Oc1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(N)=O)sc2n1
InChIInChI=1S/C16H14Cl2N4O3S/c1-6(5-23)25-16-21-12(7-2-3-8(17)9(18)4-7)10-11(19)13(14(20)24)26-15(10)22-16/h2-4,6,23H,5,19H2,1H3,(H2,20,24)/t6-/m1/s1
InChIKeyFSEMWXQKDZZYOY-ZCFIWIBFSA-N
XLogP3.11
TPSA124.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.29
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(3,4-dichlorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]oxythieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-4-(3,4-dichlorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]oxythieno[2,3-d]pyrimidine-6-carboxamide (CID 57401316) is 5-amino-4-(3,4-dichlorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]oxythieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-4-(3,4-dichlorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]oxythieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-4-(3,4-dichlorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]oxythieno[2,3-d]pyrimidine-6-carboxamide is C[C@H](CO)Oc1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(N)=O)sc2n1.
What is the InChIKey of 5-amino-4-(3,4-dichlorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]oxythieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is FSEMWXQKDZZYOY-ZCFIWIBFSA-N. The full InChI is InChI=1S/C16H14Cl2N4O3S/c1-6(5-23)25-16-21-12(7-2-3-8(17)9(18)4-7)10-11(19)13(14(20)24)26-15(10)22-16/h2-4,6,23H,5,19H2,1H3,(H2,20,24)/t6-/m1/s1.
What are the key properties of 5-amino-4-(3,4-dichlorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]oxythieno[2,3-d]pyrimidine-6-carboxamide?
5-amino-4-(3,4-dichlorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]oxythieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 413.29 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(3,4-dichlorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]oxythieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 57401316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).