N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1-benzothiophene-2-carboxamide

C27H22N6OS2 — CID 137381658

IUPACN-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)NC(=O)c1cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4sccc4n3)cc2s1
InChIInChI=1S/C27H22N6OS2/c1-15(2)30-27(34)23-11-17-3-4-18(12-22(17)36-23)25-32-21-9-10-35-24(21)26(33-25)31-20-7-5-16(6-8-20)19-13-28-29-14-19/h3-15H,1-2H3,(H,28,29)(H,30,34)(H,31,32,33)
InChIKeyAWGOWMAMWIGZFD-UHFFFAOYSA-N
MW510.65 g/mol
LogP6.84
Rot. Bonds6

About N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1-benzothiophene-2-carboxamide

N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 137381658) has the molecular formula C27H22N6OS2 and a molecular weight of 510.65 g/mol. Its IUPAC name is N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID137381658
Molecular FormulaC27H22N6OS2
Molecular Weight510.65 g/mol
Exact Mass510.13
IUPAC NameN-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)NC(=O)c1cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4sccc4n3)cc2s1
InChIInChI=1S/C27H22N6OS2/c1-15(2)30-27(34)23-11-17-3-4-18(12-22(17)36-23)25-32-21-9-10-35-24(21)26(33-25)31-20-7-5-16(6-8-20)19-13-28-29-14-19/h3-15H,1-2H3,(H,28,29)(H,30,34)(H,31,32,33)
InChIKeyAWGOWMAMWIGZFD-UHFFFAOYSA-N
XLogP6.84
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.65
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1-benzothiophene-2-carboxamide (CID 137381658) is N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1-benzothiophene-2-carboxamide is CC(C)NC(=O)c1cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4sccc4n3)cc2s1.
What is the InChIKey of N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is AWGOWMAMWIGZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6OS2/c1-15(2)30-27(34)23-11-17-3-4-18(12-22(17)36-23)25-32-21-9-10-35-24(21)26(33-25)31-20-7-5-16(6-8-20)19-13-28-29-14-19/h3-15H,1-2H3,(H,28,29)(H,30,34)(H,31,32,33).
What are the key properties of N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1-benzothiophene-2-carboxamide?
N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 510.65 g/mol, XLogP of 6.84, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 137381658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).