6-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-3-isoquinolin-4-yl-1-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione

C27H24ClN3O3S — CID 170772534

IUPAC6-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-3-isoquinolin-4-yl-1-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione
SMILESC=C/C=C(\C(=C)Cl)c1cc2c(s1)c(=O)n(-c1cncc3ccccc13)c(=O)n2CC1CCOCC1
InChIInChI=1S/C27H24ClN3O3S/c1-3-6-20(17(2)28)24-13-22-25(35-24)26(32)31(23-15-29-14-19-7-4-5-8-21(19)23)27(33)30(22)16-18-9-11-34-12-10-18/h3-8,13-15,18H,1-2,9-12,16H2/b20-6+
InChIKeyBTEAVVCCTRCIAP-CGOBSMCZSA-N
MW506.03 g/mol
LogP5.51
Rot. Bonds6

About 6-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-3-isoquinolin-4-yl-1-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione

6-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-3-isoquinolin-4-yl-1-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 170772534) has the molecular formula C27H24ClN3O3S and a molecular weight of 506.03 g/mol. Its IUPAC name is 6-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-3-isoquinolin-4-yl-1-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-3-isoquinolin-4-yl-1-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID170772534
Molecular FormulaC27H24ClN3O3S
Molecular Weight506.03 g/mol
Exact Mass505.12
IUPAC Name6-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-3-isoquinolin-4-yl-1-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione
SMILESC=C/C=C(\C(=C)Cl)c1cc2c(s1)c(=O)n(-c1cncc3ccccc13)c(=O)n2CC1CCOCC1
InChIInChI=1S/C27H24ClN3O3S/c1-3-6-20(17(2)28)24-13-22-25(35-24)26(32)31(23-15-29-14-19-7-4-5-8-21(19)23)27(33)30(22)16-18-9-11-34-12-10-18/h3-8,13-15,18H,1-2,9-12,16H2/b20-6+
InChIKeyBTEAVVCCTRCIAP-CGOBSMCZSA-N
XLogP5.51
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.03
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-3-isoquinolin-4-yl-1-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-3-isoquinolin-4-yl-1-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione (CID 170772534) is 6-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-3-isoquinolin-4-yl-1-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-3-isoquinolin-4-yl-1-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-3-isoquinolin-4-yl-1-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione is C=C/C=C(\C(=C)Cl)c1cc2c(s1)c(=O)n(-c1cncc3ccccc13)c(=O)n2CC1CCOCC1.
What is the InChIKey of 6-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-3-isoquinolin-4-yl-1-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is BTEAVVCCTRCIAP-CGOBSMCZSA-N. The full InChI is InChI=1S/C27H24ClN3O3S/c1-3-6-20(17(2)28)24-13-22-25(35-24)26(32)31(23-15-29-14-19-7-4-5-8-21(19)23)27(33)30(22)16-18-9-11-34-12-10-18/h3-8,13-15,18H,1-2,9-12,16H2/b20-6+.
What are the key properties of 6-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-3-isoquinolin-4-yl-1-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione?
6-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-3-isoquinolin-4-yl-1-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 506.03 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-3-isoquinolin-4-yl-1-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 170772534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).