4-[4-(2-aminoethylamino)-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol

C20H23N5OS — CID 123485751

IUPAC4-[4-(2-aminoethylamino)-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol
SMILESCc1ccc2nc(N3Cc4ccccc4SC(O)C3)nc(NCCN)c2c1
InChIInChI=1S/C20H23N5OS/c1-13-6-7-16-15(10-13)19(22-9-8-21)24-20(23-16)25-11-14-4-2-3-5-17(14)27-18(26)12-25/h2-7,10,18,26H,8-9,11-12,21H2,1H3,(H,22,23,24)
InChIKeyBTDBGJZDRDPHAJ-UHFFFAOYSA-N
MW381.51 g/mol
LogP2.74
Rot. Bonds4

About 4-[4-(2-aminoethylamino)-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol

4-[4-(2-aminoethylamino)-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol (PubChem CID 123485751) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 4-[4-(2-aminoethylamino)-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol.

Molecular Properties

Compound Name4-[4-(2-aminoethylamino)-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol
PubChem CID123485751
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name4-[4-(2-aminoethylamino)-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol
SMILESCc1ccc2nc(N3Cc4ccccc4SC(O)C3)nc(NCCN)c2c1
InChIInChI=1S/C20H23N5OS/c1-13-6-7-16-15(10-13)19(22-9-8-21)24-20(23-16)25-11-14-4-2-3-5-17(14)27-18(26)12-25/h2-7,10,18,26H,8-9,11-12,21H2,1H3,(H,22,23,24)
InChIKeyBTDBGJZDRDPHAJ-UHFFFAOYSA-N
XLogP2.74
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethylamino)-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol?
The IUPAC name of 4-[4-(2-aminoethylamino)-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol (CID 123485751) is 4-[4-(2-aminoethylamino)-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol.
What is the SMILES notation for 4-[4-(2-aminoethylamino)-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol?
The canonical SMILES for 4-[4-(2-aminoethylamino)-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol is Cc1ccc2nc(N3Cc4ccccc4SC(O)C3)nc(NCCN)c2c1.
What is the InChIKey of 4-[4-(2-aminoethylamino)-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol?
The InChIKey is BTDBGJZDRDPHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-13-6-7-16-15(10-13)19(22-9-8-21)24-20(23-16)25-11-14-4-2-3-5-17(14)27-18(26)12-25/h2-7,10,18,26H,8-9,11-12,21H2,1H3,(H,22,23,24).
What are the key properties of 4-[4-(2-aminoethylamino)-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol?
4-[4-(2-aminoethylamino)-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol has a molecular weight of 381.51 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethylamino)-6-methylquinazolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepin-2-ol is sourced from PubChem (CID 123485751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).