(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-(6-chloro-1-benzothiophene-2-carbonyl)-3-methylpiperazin-2-one

C23H20ClN5O2S — CID 54117126

IUPAC(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-(6-chloro-1-benzothiophene-2-carbonyl)-3-methylpiperazin-2-one
SMILESC[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C(=O)c1cc2ccc(Cl)cc2s1
InChIInChI=1S/C23H20ClN5O2S/c1-13-22(30)28(11-14-2-5-17-18(8-14)26-12-27-21(17)25)6-7-29(13)23(31)20-9-15-3-4-16(24)10-19(15)32-20/h2-5,8-10,12-13H,6-7,11H2,1H3,(H2,25,26,27)/t13-/m0/s1
InChIKeyNLCHLWSZCGOECC-ZDUSSCGKSA-N
MW465.97 g/mol
LogP3.95
Rot. Bonds3

About (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-(6-chloro-1-benzothiophene-2-carbonyl)-3-methylpiperazin-2-one

(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-(6-chloro-1-benzothiophene-2-carbonyl)-3-methylpiperazin-2-one (PubChem CID 54117126) has the molecular formula C23H20ClN5O2S and a molecular weight of 465.97 g/mol. Its IUPAC name is (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-(6-chloro-1-benzothiophene-2-carbonyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-(6-chloro-1-benzothiophene-2-carbonyl)-3-methylpiperazin-2-one
PubChem CID54117126
Molecular FormulaC23H20ClN5O2S
Molecular Weight465.97 g/mol
Exact Mass465.10
IUPAC Name(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-(6-chloro-1-benzothiophene-2-carbonyl)-3-methylpiperazin-2-one
SMILESC[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C(=O)c1cc2ccc(Cl)cc2s1
InChIInChI=1S/C23H20ClN5O2S/c1-13-22(30)28(11-14-2-5-17-18(8-14)26-12-27-21(17)25)6-7-29(13)23(31)20-9-15-3-4-16(24)10-19(15)32-20/h2-5,8-10,12-13H,6-7,11H2,1H3,(H2,25,26,27)/t13-/m0/s1
InChIKeyNLCHLWSZCGOECC-ZDUSSCGKSA-N
XLogP3.95
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.97
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-(6-chloro-1-benzothiophene-2-carbonyl)-3-methylpiperazin-2-one?
The IUPAC name of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-(6-chloro-1-benzothiophene-2-carbonyl)-3-methylpiperazin-2-one (CID 54117126) is (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-(6-chloro-1-benzothiophene-2-carbonyl)-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-(6-chloro-1-benzothiophene-2-carbonyl)-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-(6-chloro-1-benzothiophene-2-carbonyl)-3-methylpiperazin-2-one is C[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C(=O)c1cc2ccc(Cl)cc2s1.
What is the InChIKey of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-(6-chloro-1-benzothiophene-2-carbonyl)-3-methylpiperazin-2-one?
The InChIKey is NLCHLWSZCGOECC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H20ClN5O2S/c1-13-22(30)28(11-14-2-5-17-18(8-14)26-12-27-21(17)25)6-7-29(13)23(31)20-9-15-3-4-16(24)10-19(15)32-20/h2-5,8-10,12-13H,6-7,11H2,1H3,(H2,25,26,27)/t13-/m0/s1.
What are the key properties of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-(6-chloro-1-benzothiophene-2-carbonyl)-3-methylpiperazin-2-one?
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-(6-chloro-1-benzothiophene-2-carbonyl)-3-methylpiperazin-2-one has a molecular weight of 465.97 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-(6-chloro-1-benzothiophene-2-carbonyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 54117126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).